file_name stringlengths 11 11 | content stringlengths 1.16k 56.6M |
|---|---|
1011376.cif | #------------------------------------------------------------------------------
#$Date: 2016-01-25 03:03:09 +0200 (Mon, 25 Jan 2016) $
#$Revision: 174984 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/13/1011376.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011376
loop_
_publ_author_name
'Zintl, E.'
'Harder, A.'
'Dauth, B.'
_publ_section_title
;
Gitterstruktur der Oxide, Sulfide, Selenide und Telluride des Lithiums,
Natriums und Kaliums
;
_journal_coden_ASTM ZEELAI
_journal_name_full
;
Zeitschrift f\"ur Elektrochemie und angewandte physikalische Chemie
;
_journal_page_first 588
_journal_page_last 593
_journal_volume 40
_journal_year 1934
_chemical_formula_structural 'K2 Se'
_chemical_formula_sum 'K2 Se'
_chemical_name_systematic 'Dipotassium selenide'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.676
_cell_length_b 7.676
_cell_length_c 7.676
_cell_volume 452.3
_cod_database_code 1011376
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Se1 Se2- 4 a 0. 0. 0. 1. 0 d
K1 K1+ 8 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Se2- -2.000
K1+ 1.000
|
1011377.cif | #------------------------------------------------------------------------------
#$Date: 2016-01-25 03:03:09 +0200 (Mon, 25 Jan 2016) $
#$Revision: 174984 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/13/1011377.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011377
loop_
_publ_author_name
'Zintl, E.'
'Harder, A.'
'Dauth, B.'
_publ_section_title
;
Gitterstruktur der Oxide, Sulfide, Selenide und Telluride des Lithiums,
Natriums und Kaliums
;
_journal_coden_ASTM ZEELAI
_journal_name_full
;
Zeitschrift f\"ur Elektrochemie und angewandte physikalische Chemie
;
_journal_page_first 588
_journal_page_last 593
_journal_volume 40
_journal_year 1934
_chemical_formula_structural 'K2 Te'
_chemical_formula_sum 'K2 Te'
_chemical_name_systematic 'Dipotassium telluride'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.152
_cell_length_b 8.152
_cell_length_c 8.152
_cell_volume 541.7
_cod_database_code 1011377
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Te1 Te2- 4 a 0. 0. 0. 1. 0 d
K1 K1+ 8 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te2- -2.000
K1+ 1.000
|
1011378.cif | #------------------------------------------------------------------------------
#$Date: 2016-01-25 03:03:09 +0200 (Mon, 25 Jan 2016) $
#$Revision: 174984 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/13/1011378.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011378
loop_
_publ_author_name
'Zintl, E.'
'Harder, A.'
'Dauth, B.'
_publ_section_title
;
Gitterstruktur der Oxide, Sulfide, Selenide und Telluride des Lithiums,
Natriums und Kaliums
;
_journal_coden_ASTM ZEELAI
_journal_name_full
;
Zeitschrift f\"ur Elektrochemie und angewandte physikalische Chemie
;
_journal_page_first 588
_journal_page_last 593
_journal_volume 40
_journal_year 1934
_chemical_formula_structural 'Na2 Se'
_chemical_formula_sum 'Na2 Se'
_chemical_name_systematic 'Disodium selenide'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.809
_cell_length_b 6.809
_cell_length_c 6.809
_cell_volume 315.7
_exptl_crystal_density_meas 2.58
_cod_database_code 1011378
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Se1 Se2- 4 a 0. 0. 0. 1. 0 d
Na1 Na1+ 8 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Se2- -2.000
Na1+ 1.000
|
1011379.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/13/1011379.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011379
loop_
_publ_author_name
'Brosset, C'
_publ_section_title
;
Herstellung und Kristallbau der Verbindungen Tl Al F4 und Tl2 Al F5
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 139
_journal_page_last 147
_journal_paper_doi 10.1002/zaac.19372350119
_journal_volume 235
_journal_year 1937
_chemical_formula_structural 'K2 (Al F5) (H2 O)'
_chemical_formula_sum 'Al F5 H2 K2 O'
_chemical_name_systematic 'Dipotassium petafluoroaluminate hydrate'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.19(1)
_cell_length_b 8.11(1)
_cell_length_c 7.45(1)
_cell_volume 555.3
_exptl_crystal_density_meas 2.58
_cod_original_formula_sum 'H2 Al F5 K2 O'
_cod_database_code 1011379
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 8 g 0.21 0.3 0.25 1. 0 d
Al1 Al3+ 4 a 0. 0. 0. 1. 0 d
F1 F1- 8 e 0.19 0. 0. 1. 0 d
F2 F1- 8 f 0. 0.23 -0.03 1. 0 d
F3 F1- 4 c 0. 0.05 0.25 1. 0 d
O1 O2- 4 c 0. 0.5 0.25 1. 2 d
H1 H1+ 8 g -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1011380.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/13/1011380.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011380
loop_
_publ_author_name
'Brauer, G'
'Zintl, E'
_publ_section_title
;
Konstitution von Phosphiden, Arseniden, Antimoniden und Wismutiden des
Lithiums, Natriums und Kaliums
;
_journal_coden_ASTM ZPCBAL
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
Elementarprozesse, Aufbau der Materie
;
_journal_page_first 829
_journal_page_last 840
_journal_volume 22
_journal_year 1937
_chemical_formula_structural 'Li3 Sb'
_chemical_formula_sum 'Li3 Sb'
_chemical_name_systematic 'Lithium antimonide'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.559
_cell_length_b 6.559
_cell_length_c 6.559
_cell_volume 282.2
_cod_database_code 1011380
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 4 b 0.5 0.5 0.5 1. 0 d
Li2 Li1+ 8 c 0.25 0.25 0.25 1. 0 d
Sb1 Sb3- 4 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Sb3- -3.000
|
1011381.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/13/1011381.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011381
loop_
_publ_author_name
'Loehberg, K'
_publ_section_title
;
Zur Kenntnis der Ersetzbarkeit von Zink durch Magnesium und umgekehrt
1. Ueber die Mischbarkeit von Mg3 Sb2 und Zn3 Sb2 und die Struktur der
Mischkristalle
;
_journal_coden_ASTM ZPCBAL
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der
Elementarprozesse, Aufbau der Materie
;
_journal_page_first 381
_journal_page_last 403
_journal_volume 27
_journal_year 1934
_chemical_formula_analytical 'Mg2 Zn Sb2'
_chemical_formula_structural '(Mg1.86 Zn1.14) Sb2'
_chemical_formula_sum 'Mg1.86 Sb2 Zn1.14'
_chemical_name_systematic 'Dimagnesium zinc antimonide (1.86/1.14/2)'
_space_group_IT_number 164
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 164
_symmetry_space_group_name_Hall '-P 3 2"'
_symmetry_space_group_name_H-M 'P -3 m 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 4.428(4)
_cell_length_b 4.428
_cell_length_c 7.185(7)
_cell_volume 122.0
_exptl_crystal_density_meas 4.94
_cod_database_code 1011381
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 1 a 0. 0. 0. 0.62 0 d
Zn1 Zn2+ 1 a 0. 0. 0. 0.38 0 d
Mg2 Mg2+ 2 d 0.3333 0.6667 0.641 0.62 0 d
Zn2 Zn2+ 2 d 0.3333 0.6667 0.641 0.38 0 d
Sb1 Sb3- 2 d 0.3333 0.6667 0.231 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
Zn2+ 2.000
Sb3- -3.000
|
1011382.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/13/1011382.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011382
loop_
_publ_author_name
'Mehmed, F'
'Haraldsen, H'
_publ_section_title
;
Das magnetische Verhalten der allotropen Modifikationen des Mangan(II)-
Sulfides
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 193
_journal_page_last 200
_journal_paper_doi 10.1002/zaac.19382350305
_journal_volume 235
_journal_year 1938
_chemical_formula_structural 'Mn S'
_chemical_formula_sum 'Mn S'
_chemical_name_mineral Browneite
_chemical_name_systematic 'Manganese sulfide - HT, $-beta'
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.59
_cell_length_b 5.59
_cell_length_c 5.59
_cell_volume 174.7
_database_code_amcsd 0018216
_exptl_crystal_density_diffrn 3.308
_cod_database_code 1011382
loop_
_space_group_symop_operation_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn0 4 a 0. 0. 0. 1. 0 d
S1 S0 4 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn0 0.000
S0 0.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018216
|
1100000.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100000
loop_
_publ_author_name
'Reckeweg, Olaf'
'Lind, Cora'
'Simon, Arndt'
'Salvo, J.'
_publ_section_title
;
Synthesis, Thermal and X-Ray Investigations of the High-Temperature Phase
of Copper(I) Cyanide
;
_journal_issue 1
_journal_name_full 'Zeitschrift f\"ur Naturforschung B'
_journal_page_first 155
_journal_page_last 158
_journal_volume 58
_journal_year 2003
_chemical_formula_sum 'C Cu N'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_audit_update_record
; 18:43:25 03-JUL-2002 Initial CIF as created by GSAS2CIF
Olaf Reckeweg
Department of Chemistry & Chemical Biolo
Cornell University
Ithaca, NY 14853
;
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_cell_length_a 6.027318(29)
_cell_length_b 6.027318(29)
_cell_length_c 4.82861(13)
_diffrn_radiation_polarisn_ratio .5
_diffrn_radiation_probe x-ray
_exptl_crystal_thermal_history 'annealed at 330 C'
_pd_calc_method 'Rietveld Refinement'
_pd_meas_2theta_range_inc .029
_pd_meas_2theta_range_max 109.997
_pd_meas_2theta_range_min 20.01
_pd_phase_name CuCN
_pd_proc_2theta_range_inc .029
_pd_proc_2theta_range_max 109.997
_pd_proc_2theta_range_min 20.01
_pd_proc_info_datetime '18:43:40 03-JUL-2002'
_refine_ls_goodness_of_fit_all 1519.54
_refine_ls_number_parameters 14
_cod_original_sg_symbol_H-M 'R -3 m h'
_cod_original_formula_sum 'Cu1 C1 N1'
_cod_database_code 1100000
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-y,x-y,+z
y-x,-x,+z
y-x,+y,+z
-y,-x,+z
+x,x-y,+z
-x,-y,-z
+y,y-x,-z
x-y,+x,-z
x-y,-y,-z
+y,+x,-z
-x,y-x,-z
+x+1/3,+y+2/3,+z+2/3
-y+1/3,x-y+2/3,+z+2/3
y-x+1/3,-x+2/3,+z+2/3
y-x+1/3,+y+2/3,+z+2/3
-y+1/3,-x+2/3,+z+2/3
+x+1/3,x-y+2/3,+z+2/3
-x+2/3,-y+1/3,-z+1/3
+y+2/3,y-x+1/3,-z+1/3
x-y+2/3,+x+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
+y+2/3,+x+1/3,-z+1/3
-x+2/3,y-x+1/3,-z+1/3
+x+2/3,+y+1/3,+z+1/3
-y+2/3,x-y+1/3,+z+1/3
y-x+2/3,-x+1/3,+z+1/3
y-x+2/3,+y+1/3,+z+1/3
-y+2/3,-x+1/3,+z+1/3
+x+2/3,x-y+1/3,+z+1/3
-x+1/3,-y+2/3,-z+2/3
+y+1/3,y-x+2/3,-z+2/3
x-y+1/3,+x+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
+y+1/3,+x+2/3,-z+2/3
-x+1/3,y-x+2/3,-z+2/3
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
CU1 .0 .0 .0 1.0 Uiso .0770(10) 3
C2 .0 .0 .4016(14) .5 Uiso .1098(28) 6
N3 .0 .0 .4016(14) .5 Uiso .1098(28) 6
loop_
_atom_type_symbol
_atom_type_number_in_cell
CU 3.0
C 3.0
N 3.0
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
1.540590 1.000 K\a~1~
1.540590 .500 K\a~2~
loop_
_pd_phase_id
_pd_phase_block_id
PHASE 1
|
1100001.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100001.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100001
_chemical_formula_sum Pt
_symmetry_cell_setting cubic
_symmetry_space_group_name_H-M Fm-3m
_audit_update_record 'Last update Sat May 10 13:54:28 CEST 2003'
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_length_a 3.9195998(4)
_cell_length_b 3.9195998(4)
_cell_length_c 3.9195998(4)
_cod_duplicate_entry 1101019
_cod_original_formula_sum Pt1
_cod_database_code 1100001
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pt Pt 1.0 0.0 0.0 0.0 0.01
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 22381
|
1100002.cif | #------------------------------------------------------------------------------
#$Date: 2025-02-14 16:18:12 +0200 (Fri, 14 Feb 2025) $
#$Revision: 297742 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100002.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100002
loop_
_publ_author_name
'Nixon, D. E.'
'Parry, G. S.'
'Ubbelohde, A. R.'
_publ_section_title
;
Order-disorder transformations in graphite nitrates
;
_journal_coden_ASTM PRLAAZ
_journal_issue 1426
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences
;
_journal_page_first 324
_journal_page_last 339
_journal_paper_doi 10.1098/rspa.1966.0098
_journal_volume 291
_journal_year 1966
_chemical_formula_analytical 'C (H N O3)'
_chemical_formula_structural C
_chemical_formula_sum 'C H N O3'
_chemical_name_mineral 'Graphite nitrate'
_chemical_name_systematic Carbon
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 12
_cell_length_a 2.46
_cell_length_b 2.46
_cell_length_c 33.45
_cell_volume 175.3
_cod_duplicate_entry 1000065
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'C1 H1 N1 O3'
_cod_database_code 1100002
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
C1 C0 6 c 0. 0. 0.05 1. 0 d
C2 C0 6 c 0. 0. 0.283 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
C0 0.000
|
1100003.cif | #------------------------------------------------------------------------------
#$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100003.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100003
loop_
_publ_author_name
'Lipson, H.'
'Stokes, A. R.'
_publ_section_title
;
The Structure of Graphite
;
_journal_coden_ASTM PRLAAZ
_journal_issue 984
_journal_name_full
;
Proceedings of the Royal Society A: Mathematical, Physical
and Engineering Sciences
;
_journal_page_first 101
_journal_page_last 105
_journal_paper_doi 10.1098/rspa.1942.0063
_journal_volume 181
_journal_year 1942
_chemical_formula_structural C4
_chemical_formula_sum C
_chemical_name_mineral 'Graphite 2H'
_chemical_name_systematic Carbon
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-P 3* 2'
_symmetry_space_group_name_H-M 'R -3 m :R'
_cell_angle_alpha 39.49
_cell_angle_beta 39.49
_cell_angle_gamma 39.49
_cell_formula_units_Z 2
_cell_length_a 3.635
_cell_length_b 3.635
_cell_length_c 3.635
_cell_volume 17.5
_database_code_amcsd 0015334
_cod_duplicate_entry 1200018
_cod_original_sg_symbol_H-M 'R -3 m R'
_cod_database_code 1100003
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,z
y,z,x
x,z,y
z,x,y
z,y,x
-x,-y,-z
-y,-x,-z
-y,-z,-x
-x,-z,-y
-z,-x,-y
-z,-y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
C1 C0 2 c 0.164 0.164 0.164 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
C0 0.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015334
|
1100004.cif | #------------------------------------------------------------------------------
#$Date: 2018-10-17 14:27:16 +0300 (Wed, 17 Oct 2018) $
#$Revision: 211498 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100004.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100004
loop_
_publ_author_name
'Yeh, C'
'Lu, Z W'
'Froyen, S'
'Zunger, A'
_publ_section_title
;
Zinc-blende-Wurtzite polytypism in semiconductors
;
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 10086
_journal_page_last 10097
_journal_paper_doi 10.1103/PhysRevB.46.10086
_journal_volume 46
_journal_year 1992
_chemical_formula_structural C
_chemical_formula_sum C
_chemical_name_mineral Lonsdaleite
_chemical_name_systematic Carbon
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 2.49
_cell_length_b 2.49
_cell_length_c 4.144
_cell_volume 22.3
_exptl_crystal_density_meas 3.5
_cod_database_code 1100004
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
C1 C0 2 b 0.3333 0.6667 0. 1. 0 d
C2 C0 2 b 0.3333 0.6667 0.374 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
C0 0.000
_cod_duplicate_entry 1200019
|
1100005.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100005.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100005
loop_
_publ_author_name
'Eliseev, A A'
'Efremmov, V A'
'Kuz'micheva, G M'
'Konovalova, E S'
'Lazorenko, V I'
'Paderno, Y B'
'Khlyustova, S Y'
_publ_section_title
;
X-ray structural investigation of single crystals of lanthanum, cerium,
and samarium hexaborides
;
_journal_name_full Kristallografiya
_journal_page_first 803
_journal_page_last 805
_journal_volume 31
_journal_year 1986
_chemical_formula_structural 'La B6'
_chemical_formula_sum 'B6 La'
_chemical_name_systematic 'Lanthanum boride (1/6)'
_space_group_IT_number 221
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 221
_symmetry_space_group_name_Hall '-P 4 2 3'
_symmetry_space_group_name_H-M 'P m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 4.1570(1)
_cell_length_b 4.1570(1)
_cell_length_c 4.1570(1)
_cell_volume 71.8
_exptl_crystal_density_meas 4.71(0)
_cod_duplicate_entry 1000057
_cod_database_code 1100005
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La0 1 a 0. 0. 0. 1. 0 d
B1 B0 6 f 0.1975(1) 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La0 0.000
B0 0.000
|
1100006.cif | #------------------------------------------------------------------------------
#$Date: 2018-01-24 18:17:58 +0200 (Wed, 24 Jan 2018) $
#$Revision: 205566 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100006.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100006
loop_
_publ_author_name
'Rius, J.'
'Plana, F.'
_publ_section_title
;
Contribution to the superstructure resolution of the double layer
mineral motukoreaite
;
_journal_coden_ASTM NJMMAW
_journal_name_full
;
Neues Jahrbuch fuer Mineralogie. Monatshefte
;
_journal_page_first 263
_journal_page_last 272
_journal_volume 1986
_journal_year 1986
_chemical_compound_source
;
the Emile Baudot bank, western Mediterranean
;
_chemical_formula_analytical
;
Mg6 Al3 Na.66 (S O4)1.32 (O H)18 (H2 O)12 O97.74 H
;
_chemical_formula_sum 'Al3.4 H42 Mg5.6 Na0.6 O37.3 S1.3'
_chemical_name_mineral Motukoreaite
_chemical_name_systematic
;
Magnesium aluminium sodium hydroxide sulfate carbonate hydrate
(5.6/3.4/.6/18/1.3/.7/12)
;
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 9.172(2)
_cell_length_b 9.172(2)
_cell_length_c 33.51(1)
_cell_volume 2441.4
_exptl_crystal_density_meas 1.8
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'H42 Al3.4 Mg5.6 Na.6 O37.3 S1.3'
_cod_database_code 1100006
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Al1 0.00760 0.00760 0.03490 0.00380 0.00000 0.00000
Al2 0.01030 0.01030 0.01350 0.00515 0.00000 0.00000
Mg1 0.00990 0.00620 0.02570 0.00310 0.00005 0.00010
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_U_iso_or_equiv
Al1 Al3+ 3 b 0. 0. 0.5 1. 0 d 0.00760
Al2 Al3+ 6 c 0.3333 0.6666 0.5014(3) 1. 0 d 0.01030
Mg1 Mg2+ 18 g 0.3344(8) 0. 0.5 1. 0 d 0.00990
Na1 Na1+ 3 a 0. 0. 0. 0.66(2) 0 d 0.02170
S1 S6+ 6 c 0.6666 0.3333 0.0402(4) 0.66(2) 0 d 0.00670
O1 O2- 18 h 0.1061(9) 0.2122(9) 0.5289(4) 1. 1 d 0.02630
O2 O2- 18 h 0.4408(9) 0.8816(9) 0.5305(4) 1. 1 d 0.01960
O3 O2- 18 h 0.4578(8) 0.2289(8) 0.5292(3) 1. 1 d 0.01360
O4 O2- 36 i 0.1327(33) 0.4301(37) 0.0553(9) 0.33(1) 2 d 0.02590
O5 O2- 36 i 0.2162(28) 0.1690(25) 0.0520(6) 0.5 2 d 0.03730
O6 O2- 36 i 0.5495(35) 0.3923(34) 0.0563(6) 0.33(1) 0 d 0.01520
O7 O2- 6 c 0.3333 0.6666 0.0042(1) 0.66(2) 0 d 0.01190
H1 H1+ . . . . . 3.5 0 dum .
C1 C4+ . . . . . 0.056 0 dum .
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Mg2+ 2.000
Na1+ 1.000
S6+ 6.000
O2- -2.000
H1+ 1.000
C4+ 4.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014801
|
1100007.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100007.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100007
loop_
_publ_author_name
'Liang, J-J'
'Hawthorne, F C'
_publ_section_title
;
Rietveld refinement of micaceous materials: muscovite-2M1, a comparison
with single-crystal structure refinement
;
_journal_name_full 'Canadian Mineralogist'
_journal_page_first 115
_journal_page_last 122
_journal_volume 34
_journal_year 1996
_chemical_formula_analytical
;
K0.876 Na0.096 Rb0.010 Al1.954 Fe0.029 Mn0.013 (Al0.932 Si3.068) O10
((O H)1.744 F0.256)
;
_chemical_formula_structural
'K0.894 Al1.93 (Al0.943 Si2.829 O10) ((O H)1.744 F0.256)'
_chemical_formula_sum
'Al2.873 F0.256 H1.744 K0.894 O11.744 Si2.829'
_chemical_name_mineral 'Muscovite 2M1'
_chemical_name_systematic
;
Potassium aluminium phyllo-alumosilicate hydroxide fluoride *
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 95.69(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.180(4)
_cell_length_b 8.993(6)
_cell_length_c 20.06898(1300)
_cell_volume 930.3
_refine_ls_R_factor_all 0.041
_cod_original_formula_sum 'H1.744 Al2.873 F.256 K.894 O11.744 Si2.829'
_cod_database_code 1100007
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 8 f 0.2510(2) 0.0838(1) .0000(1) 0.965(8) 0 d
Si1 Si4+ 8 f 0.4514(2) 0.2582(1) 0.1355(1) 0.708(6) 0 d
Al2 Al3+ 8 f 0.4514(2) 0.2582(1) 0.1355(1) 0.236(2) 0 d
Si2 Si4+ 8 f 0.0345(2) 0.4295(1) 0.3646(1) 0.7065(60) 0 d
Al3 Al3+ 8 f 0.0345(2) 0.4295(1) 0.3646(1) 0.2355(20) 0 d
K1 K1+ 4 e 0. 0.0986(2) 0.25 0.894(6) 0 d
O1 O2- 8 f 0.0429(6) 0.0617(3) 0.4501(2) 0.872 1 d
F1 F1- 8 f 0.0429(6) 0.0617(3) 0.4501(2) 0.128 0 d
O2 O2- 8 f 0.3836(6) 0.2511(3) 0.0536(2) 1. 0 d
O3 O2- 8 f 0.0380(6) 0.4447(3) 0.4463(2) 1. 0 d
O4 O2- 8 f 0.4128(6) 0.0925(4) 0.1682(2) 1. 0 d
O5 O2- 8 f 0.2516(6) 0.3726(4) 0.1688(2) 1. 0 d
O6 O2- 8 f 0.2469(7) 0.3083(4) 0.3426(2) 1. 0 d
H1 H1+ 8 f -1. -1. -1. 0.872 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Si4+ 4.000
K1+ 1.000
O2- -2.000
F1- -1.000
H1+ 1.000
|
1100008.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100008.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100008
loop_
_publ_author_name
'Liang, J-J'
'Hawthorne, F C'
_publ_section_title
;
Rietveld refinement of micaceous materials: muscovite-2M1, a comparison
with single-crystal structure refinement
;
_journal_name_full 'Canadian Mineralogist'
_journal_page_first 115
_journal_page_last 122
_journal_volume 34
_journal_year 1996
_chemical_formula_analytical
;
K0.876 Na0.096 Rb0.010 Al1.954 Fe0.029 Mn0.013 (Al0.932 Si3.068) O10
((O H)1.744 F0.256)
;
_chemical_formula_structural
'K0.86 Al1.94 (Al0.965 Si2.895 O10) ((O H)1.744 F0.256)'
_chemical_formula_sum 'Al2.905 F0.256 H1.744 K0.86 O11.744 Si2.895'
_chemical_name_mineral 'Muscovite 2M1'
_chemical_name_systematic
;
Potassium aluminium phyllo-alumosilicate hydroxide fluoride *
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 95.756(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.1765(4)
_cell_length_b 8.9872(6)
_cell_length_c 20.07199(100)
_cell_volume 929.1
_refine_ls_R_factor_all 0.023
_cod_original_formula_sum 'H1.744 Al2.905 F.256 K.86 O11.744 Si2.895'
_cod_database_code 1100008
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 8 f 0.251(2) 0.080(1) -0.0015(6) 0.97(1) 0 d
Si1 Si4+ 8 f 0.449(2) 0.257(1) 0.1341(4) 0.735(7) 0 d
Al2 Al3+ 8 f 0.449(2) 0.257(1) 0.1341(4) 0.245(3) 0 d
Si2 Si4+ 8 f 0.033(2) 0.431(1) 0.3650(5) 0.7125(75) 0 d
Al3 Al3+ 8 f 0.033(2) 0.431(1) 0.3650(5) 0.2375(25) 0 d
K1 K1+ 4 e 0. 0.099(1) 0.25 0.86(2) 0 d
O1 O2- 8 f 0.037(3) 0.066(2) 0.4537(7) 0.872 1 d
F1 F1- 8 f 0.037(3) 0.066(2) 0.4537(7) 0.128 0 d
O2 O2- 8 f 0.375(3) 0.245(2) 0.0537(10) 1. 0 d
O3 O2- 8 f 0.042(3) 0.445(2) 0.4469(10) 1. 0 d
O4 O2- 8 f 0.410(3) 0.088(2) 0.1678(10) 1. 0 d
O5 O2- 8 f 0.244(3) 0.368(2) 0.1683(2) 1. 0 d
O6 O2- 8 f 0.249(4) 0.307(2) 0.3440(3) 1. 0 d
H1 H1+ 8 f -1. -1. -1. 0.872 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Si4+ 4.000
K1+ 1.000
O2- -2.000
F1- -1.000
H1+ 1.000
|
1100009.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100009.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100009
loop_
_publ_author_name
'Liang, J-J'
'Hawthorne, F C'
_publ_section_title
;
Rietveld refinement of micaceous materials: muscovite-2M1, a comparison
with single-crystal structure refinement
;
_journal_name_full 'Canadian Mineralogist'
_journal_page_first 115
_journal_page_last 122
_journal_volume 34
_journal_year 1996
_chemical_formula_analytical
;
K0.876 Na0.096 Rb0.010 Al1.954 Fe0.029 Mn0.013 (Al0.932 Si3.068) O10
((O H)1.744 F0.256)
;
_chemical_formula_structural
'K0.94 Al1.96 (Al0.95 Si2.85 O10) ((O H)1.744 F0.256)'
_chemical_formula_sum 'Al2.91 F0.256 H1.744 K0.94 O11.744 Si2.85'
_chemical_name_mineral 'Muscovite 2M1'
_chemical_name_systematic
;
Potassium aluminium phyllo-alumosilicate hydroxide fluoride *
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 95.740(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.1805(7)
_cell_length_b 8.994(1)
_cell_length_c 20.086(2)
_cell_volume 931.2
_refine_ls_R_factor_all 0.025
_cod_original_formula_sum 'H1.744 Al2.91 F.256 K.94 O11.744 Si2.85'
_cod_database_code 1100009
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 8 f 0.249(2) 0.081(1) -0.0012(5) 0.98(1) 0 d
Si1 Si4+ 8 f 0.447(2) 0.256(1) 0.1346(4) 0.7275(75) 0 d
Al2 Al3+ 8 f 0.447(2) 0.256(1) 0.1346(4) 0.2425(25) 0 d
Si2 Si4+ 8 f 0.032(2) 0.428(1) 0.3642(4) 0.6975(75) 0 d
Al3 Al3+ 8 f 0.032(2) 0.428(1) 0.3642(4) 0.2325(25) 0 d
K1 K1+ 4 e 0. 0.104(1) 0.25 0.94(2) 0 d
O1 O2- 8 f 0.045(3) 0.068(2) 0.4526(6) 0.872 1 d
F1 F1- 8 f 0.045(3) 0.068(2) 0.4526(6) 0.128 0 d
O2 O2- 8 f 0.379(3) 0.246(2) 0.0540(8) 1. 0 d
O3 O2- 8 f 0.035(2) 0.442(2) 0.4483(8) 1. 0 d
O4 O2- 8 f 0.413(3) 0.090(3) 0.1667(6) 1. 0 d
O5 O2- 8 f 0.257(4) 0.372(2) 0.1691(6) 1. 0 d
O6 O2- 8 f 0.248(4) 0.307(2) 0.3438(7) 1. 0 d
H1 H1+ 8 f -1. -1. -1. 0.872 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Si4+ 4.000
K1+ 1.000
O2- -2.000
F1- -1.000
H1+ 1.000
|
1100010.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100010.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100010
loop_
_publ_author_name
'Birle, J D'
'Tettenhorst, R'
_publ_section_title 'Refined Muscovite structure'
_journal_name_full
;
Mineralogical Magazine and Journal of the Mineralogical Society (1876-
1968)
;
_journal_page_first 883
_journal_page_last 886
_journal_paper_doi 10.1180/minmag.1968.036.282.24
_journal_volume 36
_journal_year 1968
_chemical_formula_analytical
;
(K1.87 Na.12) (Al3.67 Fe.24 Mg.12) (Si6.22 Al1.78) O20 (O H)4
;
_chemical_formula_structural 'K (Al1.88 Fe.12) (Si3 Al) O10 (O H)2'
_chemical_formula_sum 'Al2.88 Fe0.12 H2 K O12 Si3'
_chemical_name_mineral 'Muscovite 2M1'
_chemical_name_systematic 'Potassium alumosilicate hydrate *'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 95.18
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.194
_cell_length_b 8.996(6)
_cell_length_c 20.09599(200)
_cell_volume 935.2
_exptl_crystal_density_meas 2.8
_refine_ls_R_factor_all 0.12
_cod_original_formula_sum 'H2 Al2.88 Fe.12 K O12 Si3'
_cod_database_code 1100010
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 8 f 0.2514(13) 0.0848(7) 0.0004(3) 0.94 0 d
Fe1 Fe3+ 8 f 0.2514(13) 0.0848(7) 0.0004(3) 0.06 0 d
O1 O2- 8 f 0.4607(27) 0.9440(15) 0.0528(7) 1. 0 d
O2 O2- 8 f 0.3794(24) 0.2530(16) 0.0534(6) 1. 0 d
O3 O2- 8 f 0.4585(24) 0.5608(14) 0.0509(6) 1. 1 d
Si1 Si4+ 8 f 0.4659(11) 0.9286(6) 0.1352(3) 0.75 0 d
Si2 Si4+ 8 f 0.4515(10) 0.2576(6) 0.1351(3) 0.75 0 d
Al2 Al3+ 8 f 0.4659(11) 0.9286(6) 0.1352(3) 0.25 0 d
Al3 Al3+ 8 f 0.4515(10) 0.2576(6) 0.1351(3) 0.25 0 d
O4 O2- 8 f 0.4138(26) 0.0951(17) 0.1680(6) 1. 0 d
O5 O2- 8 f 0.2508(27) 0.8082(16) 0.1567(7) 1. 0 d
O6 O2- 8 f 0.2552(25) 0.3710(15) 0.1685(7) 1. 0 d
K1 K1+ 4 e 0. 0.0991(9) 0.25 1. 0 d
H1 H1+ 8 f -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Fe3+ 3.000
O2- -2.000
Si4+ 4.000
K1+ 1.000
H1+ 1.000
|
1100011.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100011.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100011
loop_
_publ_author_name
'Richardson, S M'
'Richardson, J W jr.'
_publ_section_title
;
Crystal structure of a pink Muskovite from Archer's post, Kenya:
implications for reverse pleochroism in dioctahedral micas
;
_journal_name_full 'American Mineralogist'
_journal_page_first 69
_journal_page_last 75
_journal_volume 67
_journal_year 1982
_chemical_formula_structural 'K Al2 (Si3 Al) O10 (O H)2'
_chemical_formula_sum 'Al3 H2 K O12 Si3'
_chemical_name_mineral 'Muscovite 2M1'
_chemical_name_systematic 'Potassium aluminium silicate hydrate *'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 95.782(39)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.1998(21)
_cell_length_b 9.0266(19)
_cell_length_c 20.10579(440)
_cell_volume 938.9
_exptl_crystal_density_meas 2.89
_refine_ls_R_factor_all 0.099
_cod_original_formula_sum 'H2 Al3 K O12 Si3'
_cod_database_code 1100011
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 e 0. 0.0992(4) 0.25 1. 0 d
Si1 Si4+ 8 f 0.4510(5) 0.2587(3) 0.1355(1) 0.75 0 d
Al1 Al3+ 8 f 0.4510(5) 0.2587(3) 0.1355(1) 0.25 0 d
Si2 Si4+ 8 f 0.0354(5) 0.4298(3) 0.3646(1) 0.75 0 d
Al2 Al3+ 8 f 0.0354(5) 0.4298(3) 0.3646(1) 0.25 0 d
Al3 Al3+ 8 f 0.2506(5) 0.0838(3) 0.0002(1) 1. 0 d
O1 O2- 8 f 0.3872(14) 0.2525(7) 0.0543(3) 1. 0 d
O2 O2- 8 f 0.0366(13) 0.4431(8) 0.4459(3) 1. 0 d
O3 O2- 8 f 0.4178(15) 0.0931(8) 0.1685(4) 1. 0 d
O4 O2- 8 f 0.2475(13) 0.3712(8) 0.1685(4) 1. 0 d
O5 O2- 8 f 0.2509(14) 0.3132(9) 0.3424(4) 1. 0 d
O6 O2- 8 f 0.0422(14) 0.0622(8) 0.4492(4) 1. 1 d
H1 H1+ 8 f -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Si4+ 4.000
Al3+ 3.000
O2- -2.000
H1+ 1.000
|
1100012.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100012.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100012
loop_
_publ_author_name
'Radoslovich, E W'
_publ_section_title
;
The Structure of Muscovite, K Al2 (Si3 Al) O10 (O H)2
;
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 919
_journal_page_last 932
_journal_paper_doi 10.1107/S0365110X60002259
_journal_volume 13
_journal_year 1960
_chemical_formula_structural 'K Al2 (Si3 Al) O10 (O H)2'
_chemical_formula_sum 'Al3 H2 K O12 Si3'
_chemical_name_mineral 'Muscovite 2M1'
_chemical_name_systematic 'Potassium alumosilicate hydrate *'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 95.18(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.189(10)
_cell_length_b 8.996(6)
_cell_length_c 20.095990000(19999998)
_cell_volume 934.3
_exptl_crystal_density_meas 2.8
_refine_ls_R_factor_all 0.125
_cod_original_formula_sum 'H2 Al3 K O12 Si3'
_cod_database_code 1100012
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 8 f 0.2484(15) 0.0871(40) 0.0016(16) 1. 0 d
O1 O2- 8 f 0.465(27) 0.945(28) 0.0527(23) 1. 0 d
O2 O2- 8 f 0.4250(31) 0.26(1) 0.0542(8) 1. 0 d
O3 O2- 8 f 0.453(15) 0.558(25) 0.052(6) 1. 1 d
O4 O2- 8 f 0.4080(721) 0.096(13) 0.168(4) 1. 0 d
O5 O2- 8 f 0.245(17) 0.802(31) 0.162(2) 1. 0 d
O6 O2- 8 f 0.2629(349) 0.3713(382) 0.1674(34) 1. 0 d
Si1 Si4+ 8 f 0.4625(44) 0.9242(72) 0.1372(22) 0.5 0 d
Si2 Si4+ 8 f 0.4593(77) 0.255(5) 0.1365(15) 1. 0 d
Al2 Al3+ 8 f 0.4625(44) 0.9242(72) 0.1372(22) 0.5 0 d
K1 K1+ 4 e 0. 0.1016(186) 0.25 1. 0 d
H1 H1+ 8 f -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
O2- -2.000
Si4+ 4.000
K1+ 1.000
H1+ 1.000
|
1100013.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-26 00:53:31 +0300 (Mon, 26 Sep 2022) $
#$Revision: 278160 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100013.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100013
loop_
_publ_author_name
'Jackson, W. W.'
'West, J.'
_publ_section_title
;
The crystal structure of Muscovite - KAl~2~(AlSi~3~)O~10~(OH)~2~
;
_journal_coden_ASTM ZKKKAJ
_journal_name_full
;
Zeitschrift f\"ur Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie
;
_journal_page_first 211
_journal_page_last 227
_journal_paper_doi 10.1524/zkri.1931.76.1.211
_journal_volume 76
_journal_year 1931
_chemical_compound_source 'from Hundholmen, Nordland, Norway'
_chemical_formula_structural 'K Al2 (Si3 Al) O10 (O H)2'
_chemical_formula_sum 'Al3 H2 K O12 Si3'
_chemical_name_mineral 'Muscovite 2M1'
_chemical_name_systematic 'Potassium aluminium silicate hydroxide *'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 95.5
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.18
_cell_length_b 9.02
_cell_length_c 20.03999
_cell_volume 932.0
_exptl_crystal_density_meas 2.8
_cod_duplicate_entry 1011049
_cod_database_code 1100013
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Si1 Si4+ 8 f 0.033 0.417 0.135 0.75 0 d
Si2 Si4+ 8 f 0.033 0.25 0.135 0.75 0 d
Al1 Al3+ 8 f 0.033 0.417 0.135 0.25 0 d
Al2 Al3+ 8 f 0.033 0.25 0.135 0.25 0 d
Al3 Al3+ 8 f 0.25 0.083 0. 1. 0 d
K1 K1+ 4 e 0. 0.083 0.25 1. 0 d
O1 O2- 8 f 0.063 0.083 0.056 1. 1 d
O2 O2- 8 f 0.063 0.417 0.056 1. 0 d
O3 O2- 8 f 0.063 0.25 0.056 1. 0 d
O4 O2- 8 f 0.478 0.083 0.164 1. 0 d
O5 O2- 8 f 0.228 0.167 0.164 1. 0 d
O6 O2- 8 f 0.228 0.333 0.164 1. 0 d
H1 H1+ 8 ? -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4.000
Al3+ 3.000
K1+ 1.000
O2- -2.000
H1+ 1.000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-09-26T00:50:00+03:00
;
Updated bibliographic information and added several additional data items
after consulting the original publication. Marked entry as a duplicate of
entry 1011049.
;
|
1100014.cif | #------------------------------------------------------------------------------
#$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100014.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100014
loop_
_publ_author_name
'G\"uven, N.'
'Burnham, C. W.'
_publ_section_title 'The Crystal Structure of 3T Muscovite'
_journal_name_full 'Carnegie Institution of Washington: Yearbook'
_journal_page_first 290
_journal_page_last 293
_journal_volume 65
_journal_year 1966
_chemical_formula_analytical
;
(K.90 Na.06 Ca.01 Ba.01) Al (Al.83 Fe.08 Mg.09 Ti.01) Si2 (Si.555
Al.445)2 O10 (O H)1.98 F.03
;
_chemical_formula_structural 'K (Al3 Si3 O10) (O H)2'
_chemical_formula_sum 'Al3 H2 K O12 Si3'
_chemical_name_mineral 'Muscovite 3T'
_chemical_name_systematic 'Potassium alumosilicate hydroxide *'
_space_group_IT_number 151
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'P 31 2 (0 0 4)'
_symmetry_space_group_name_H-M 'P 31 1 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.1963(4)
_cell_length_b 5.1963(4)
_cell_length_c 29.97049(160)
_cell_volume 700.840(13)
_database_code_amcsd 0018221
_exptl_crystal_density_meas 2.82
_refine_ls_R_factor_all 0.073
_cod_original_formula_sum 'H2 Al3 K O12 Si3'
_cod_database_code 1100014
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,1/3+z
3 y-x,-x,2/3+z
4 x,x-y,-z
5 -y,-x,2/3-z
6 y-x,y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 3 b 0.133(1) -0.133(1) 0.8333 1. 0 d
Al1 Al3+ 3 a -0.230(1) 0.230(1) 0.3333 1. 0 d
Al2 Al3+ 3 a 0.101(1) -0.101(1) 0.3333 1. 0 d
Al3 Al3+ 6 c 0.794(2) 0.204(2) -0.0897(2) 0.5 0 d
Si1 Si4+ 6 c 0.794(2) 0.204(2) -0.0897(2) 0.5 0 d
Si2 Si4+ 6 c 0.467(2) 0.548(2) -0.0897(2) 1. 0 d
O1 O2- 6 c 0.745(4) 0.167(3) -0.0366(4) 1. 0 d
O2 O2- 6 c 0.523(3) 0.575(4) -0.0358(4) 1. 0 d
O3 O2- 6 c 0.671(4) 0.859(5) -0.1106(3) 1. 0 d
O4 O2- 6 c 0.139(5) 0.458(4) -0.1070(3) 1. 0 d
O5 O2- 6 c 0.574(4) 0.315(5) -0.1101(3) 1. 0 d
O6 O2- 6 c 0.128(4) -0.067(6) -0.0345(3) 1. 1 d
H1 H1+ 6 c -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
Si4+ 4.000
O2- -2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018221
|
1100015.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100015.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100015
loop_
_publ_author_name
'G\"uven, N.'
'Burnham, C. W.'
_publ_section_title 'The Crystal Structure of 3T Muscovite'
_journal_name_full 'Zeitschrift f\"ur Kristallographie'
_journal_page_first 163
_journal_page_last 183
_journal_paper_doi 10.1524/zkri.1967.125.125.163
_journal_volume 125
_journal_year 1967
_chemical_compound_source
;
In granodiorite near Sunrise Copper Prospect, Sultan Basin, Snohomish County,
Washington, USA
;
_chemical_formula_analytical
;
(K.90 Na.06 Ca.01 Ba.01) (Al1.83 Fe.08 Mg.09 Ti.01) (Si3.11 Al.89) O10
((O H)1.98 F.03)
;
_chemical_formula_structural 'K (Al1.91 Fe.09) (Si3 Al) O10 (O H)2'
_chemical_formula_sum 'Al2.91 Fe0.09 H2 K O12 Si3'
_chemical_name_mineral 'Muscovite 3T'
_chemical_name_systematic 'Potassium aluminium silicate hydroxide *'
_space_group_IT_number 151
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'P 31 2 (0 0 4)'
_symmetry_space_group_name_H-M 'P 31 1 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.1963(4)
_cell_length_b 5.1963(4)
_cell_length_c 29.97049(160)
_cell_volume 700.8
_exptl_crystal_density_meas 2.82
_refine_ls_R_factor_all 0.024
_cod_original_formula_sum 'H2 Al2.91 Fe.09 K O12 Si3'
_cod_database_code 1100015
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,1/3+z
3 y-x,-x,2/3+z
4 x,x-y,-z
5 -y,-x,2/3-z
6 y-x,y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 3 a -0.230(1) 0.230(1) 0.3333 0.91 0 d
Fe1 Fe3+ 3 a -0.230(1) 0.230(1) 0.3333 0.09 0 d
Al2 Al3+ 3 a 0.100(1) -0.100(1) 0.3333 1. 0 d
K1 K1+ 3 b 0.130(1) -0.130(1) 0.8333 1. 0 d
O1 O2- 6 c 0.750(4) 0.178(3) -0.0357(4) 1. 0 d
O2 O2- 6 c 0.522(3) 0.566(4) -0.0363(4) 1. 0 d
O3 O2- 6 c 0.112(4) -0.085(4) -0.0337(2) 1. 1 d
Si1 Si4+ 6 c 0.796(2) 0.200(2) -0.0894(1) 0.5 0 d
Al3 Al3+ 6 c 0.796(2) 0.200(2) -0.0894(1) 0.5 0 d
Si2 Si4+ 6 c 0.462(2) 0.550(2) -0.0895(1) 1. 0 d
O4 O2- 6 c 0.666(4) 0.857(4) -0.1110(3) 1. 0 d
O5 O2- 6 c 0.140(5) 0.451(4) -0.1058(4) 1. 0 d
O6 O2- 6 c 0.563(4) 0.311(4) -0.1098(3) 1. 0 d
H1 H1+ 6 c -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Fe3+ 3.000
K1+ 1.000
O2- -2.000
Si4+ 4.000
H1+ 1.000
|
1100016.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100016.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100016
loop_
_publ_author_name
'Pavese, A'
'Ferraris, G'
'Prencipe, M'
'Ibberson, R'
_publ_section_title
;
Cation site ordering in phengite 3T from the Dora-Maira massif (western
Alps): a variable-temperature neutron powder diffraction study
;
_journal_name_full 'European Journal of Mineralogy (1,1989-)'
_journal_page_first 1183
_journal_page_last 1190
_journal_volume 9
_journal_year 1997
_chemical_formula_sum 'Al1.788 H2 K Mg0.64 O12 Si3.572'
_chemical_name_mineral 'Phengite 3T'
_chemical_name_systematic
;
Potassium magnesium aluminium silicon oxide hydroxide *
;
_space_group_IT_number 151
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 151
_symmetry_space_group_name_Hall 'P 31 2 (0 0 4)'
_symmetry_space_group_name_H-M 'P 31 1 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.21379(2)
_cell_length_b 5.21379(2)
_cell_length_c 29.73819(20)
_cell_volume 700.1
_refine_ls_R_factor_all 0.06
_cod_original_formula_sum 'H2 Al1.788 K Mg.64 O12 Si3.572'
_cod_database_code 1100016
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
x,x-y,-z
-y,-x,2/3-z
y-x,y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 3 b 0.129(1) 0.258(2) 0.1667 1. 0 d
Al1 Al3+ 3 a 0.772(3) 0.886(1) 0. 1. 0 d
Al2 Al3+ 3 a 0.438(2) 0.219(1) 0. 0.36(5) 0 d
Mg2 Mg2+ 3 a 0.438(2) 0.219(1) 0. 0.64(5) 0 d
Si1 Si4+ 6 c 0.785(1) 0.577(1) 0.0894(1) 0.786 0 d
Al3 Al3+ 6 c 0.785(1) 0.577(1) 0.0894(1) 0.214 0 d
Si2 Si4+ 6 c 0.466(1) 0.920(1) 0.0910(1) 1. 0 d
O1 O2- 6 c 0.756(1) 0.569(1) 0.0353(1) 1. 0 d
O2 O2- 6 c 0.491(1) 0.934(1) 0.0368(1) 1. 0 d
O3 O2- 6 c 0.661(1) 0.781(1) 0.1123(1) 1. 0 d
O4 O2- 6 c 0.123(1) 0.712(1) 0.1073(1) 1. 0 d
O5 O2- 6 c 0.613(1) 0.252(1) 0.1140(1) 1. 0 d
O6 O2- 6 c 0.120(1) 0.197(1) 0.0357(1) 1. 1 d
H1 H1+ 6 c 0.147(3) 0.387(2) 0.0379(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
Mg2+ 2.000
Si4+ 4.000
O2- -2.000
H1+ 1.000
|
1100017.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100017.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100017
loop_
_publ_author_name
'Pavese, A'
'Ferraris, G'
'Prencipe, M'
'Ibberson, R'
_publ_section_title
;
Cation site ordering in phengite 3T from the Dora-Maira massif (western
Alps): a variable-temperature neutron powder diffraction study
;
_journal_name_full 'European Journal of Mineralogy (1,1989-)'
_journal_page_first 1183
_journal_page_last 1190
_journal_volume 9
_journal_year 1997
_chemical_formula_sum 'Al1.848 H2 K Mg0.58 O12 Si3.572'
_chemical_name_mineral 'Phengite 3T'
_chemical_name_systematic
;
Potassium magnesium aluminium silicon oxide hydroxide *
;
_space_group_IT_number 151
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 151
_symmetry_space_group_name_Hall 'P 31 2 (0 0 4)'
_symmetry_space_group_name_H-M 'P 31 1 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.23169(2)
_cell_length_b 5.23169(2)
_cell_length_c 30.1227(2)
_cell_volume 714.0
_refine_ls_R_factor_all 0.05
_cod_original_formula_sum 'H2 Al1.848 K Mg.58 O12 Si3.572'
_cod_database_code 1100017
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
x,x-y,-z
-y,-x,2/3-z
y-x,y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 3 b 0.127(2) 0.254(3) 0.1667 1. 0 d
Al1 Al3+ 3 a 0.454(3) 0.227(2) 0. 0.95(6) 0 d
Mg1 Mg2+ 3 a 0.454(3) 0.227(2) 0. 0.05(6) 0 d
Al2 Al3+ 3 a 0.780(3) 0.890(2) 0. 0.47(6) 0 d
Mg2 Mg2+ 3 a 0.780(3) 0.890(2) 0. 0.53(5) 0 d
Si1 Si4+ 6 c 0.791(2) 0.583(2) 0.0922(2) 0.786 0 d
Al3 Al3+ 6 c 0.791(2) 0.583(2) 0.0922(2) 0.214 0 d
Si2 Si4+ 6 c 0.472(2) 0.923(2) 0.0868(3) 1. 0 d
O1 O2- 6 c 0.750(2) 0.565(2) 0.0342(2) 1. 0 d
O2 O2- 6 c 0.492(1) 0.929(2) 0.0378(2) 1. 0 d
O3 O2- 6 c 0.638(1) 0.763(1) 0.1115(1) 1. 0 d
O4 O2- 6 c -1. -1. -1. 1. 0 dum
O5 O2- 6 c 0.602(2) 0.240(2) 0.1129(2) 1. 0 d
O6 O2- 6 c 0.124(2) 0.199(2) 0.0351(1) 1. 1 d
H1 H1+ 6 c 0.147(3) 0.387(2) 0.0379(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
Mg2+ 2.000
Si4+ 4.000
O2- -2.000
H1+ 1.000
|
1100018.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-26 01:08:49 +0300 (Mon, 26 Sep 2022) $
#$Revision: 278161 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100018.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100018
loop_
_publ_author_name
'Benna, P'
'Chiari, G'
'Bruno, E'
_journal_name_full 'Mineralogy and Petrology'
_journal_page_first 71
_journal_page_last 84
_journal_paper_doi 10.1007/BF01164370
_journal_volume 36
_journal_year 1987
_chemical_formula_sum 'Ca0.8 Mg O6 Si2 Sr0.2'
_chemical_name_mineral 'Diopside strontian'
_chemical_name_systematic
;
Calcium strontium magnesium catena-disilicate (.8/.2/1/1)
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 105.67(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.758(3)
_cell_length_b 8.973(3)
_cell_length_c 5.253(1)
_cell_volume 442.9
_cod_database_code 1100018
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 4 e 0. 0.3021(1) 0.25 0.8 0 d
Sr1 Sr2+ 4 e 0. 0.3021(1) 0.25 0.2 0 d
Mg1 Mg2+ 4 e 0. 0.9081(1) 0.25 1. 0 d
Si1 Si4+ 8 f 0.2859(1) 0.0928(1) 0.2274(1) 1. 0 d
O1 O2- 8 f 0.1154(2) 0.0864(2) 0.1413(4) 1. 0 d
O2 O2- 8 f 0.3609(2) 0.2493(2) 0.3151(4) 1. 0 d
O3 O2- 8 f 0.3501(2) 0.0176(2) 0.9926(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Sr2+ 2.000
Mg2+ 2.000
Si4+ 4.000
O2- -2.000
|
1100019.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-26 01:08:49 +0300 (Mon, 26 Sep 2022) $
#$Revision: 278161 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100019.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100019
loop_
_publ_author_name
'Wright, A F'
'Lehmann, M S'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 371
_journal_page_last 380
_journal_paper_doi 10.1016/0022-4596(81)90449-7
_journal_volume 36
_journal_year 1981
_chemical_formula_sum 'O2 Si'
_chemical_name_mineral 'Quartz high'
_chemical_name_systematic 'Silicon oxide'
_space_group_IT_number 180
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 180
_symmetry_space_group_name_Hall 'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M 'P 62 2 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 4.9977
_cell_length_b 4.9977
_cell_length_c 5.4601
_cell_volume 118.1
_cod_database_code 1100019
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,2/3+z
y-x,-x,1/3+z
-x,-y,z
y,y-x,2/3+z
x-y,x,1/3+z
y,x,2/3-z
x-y,-y,-z
-x,y-x,1/3-z
-y,-x,2/3-z
y-x,y,-z
x,x-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Si1 Si4+ 3 c 0.5 0. 0. 1. 0 d
O1 O2- 12 k 0.4164(3) 0.2381(11) 0.1419(10) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4.000
O2- -2.000
|
1100020.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100020.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100020
loop_
_publ_author_name
'Donaldson, J D'
'Moser, W'
'Simpson, W B'
_publ_section_title
;
The structure of the red modification of tin(II)oxide
;
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first A22
_journal_page_last A22
_journal_volume 16
_journal_year 1963
_chemical_formula_structural 'Sn O'
_chemical_formula_sum 'O Sn'
_chemical_name_systematic 'Tin (II) oxide - red modification'
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 5.
_cell_length_b 5.72
_cell_length_c 11.12
_cell_volume 318.0
_cod_database_code 1100020
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sn1 Sn2+ 4 a 0. 0. 0. 1. 0 d
Sn2 Sn2+ 4 a 0. 0.441 0.254 1. 0 d
O1 O2- 8 b 0.18 0.25 0.38 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8187518
|
1100021.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100021.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100021
loop_
_publ_author_name
'Izumi, F'
_publ_section_title
;
Pattern-fitting structure refinement of tin(II) oxide
;
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 381
_journal_page_last 385
_journal_paper_doi 10.1016/0022-4596(81)90068-2
_journal_volume 38
_journal_year 1981
_chemical_compound_source Synthetic
_chemical_formula_sum 'O Sn'
_chemical_name_mineral Romarchite
_chemical_name_systematic 'Tin oxide'
_space_group_IT_number 129
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'P 4ab 2ab -1ab'
_symmetry_space_group_name_H-M 'P 4/n m m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.7986(1)
_cell_length_b 3.7986(1)
_cell_length_c 4.8408(2)
_cell_volume 69.8
_database_code_amcsd 0013417
_exptl_crystal_density_diffrn 6.405
_exptl_crystal_density_meas 6.4
_refine_ls_R_factor_all 0.177
_cod_original_sg_symbol_H-M 'P 4/n m m S'
_cod_database_code 1100021
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,z
1/2+x,1/2+y,-z
1/2-x,1/2-y,-z
-x,y,z
x,-y,z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
-y,x,-z
y,-x,-z
1/2-y,1/2+x,z
1/2+y,1/2-x,z
y,x,-z
-y,-x,-z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sn1 Sn2+ 2 c 0.5 0. 0.2369(3) 1. 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013417
|
1100022.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-30 04:29:17 +0300 (Wed, 30 Mar 2016) $
#$Revision: 180594 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100022.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100022
loop_
_publ_author_name
'Il'inets, A. M.'
'Nevskii, N. N.'
'Ilyukhin, V. V.'
'Bikbau, M. Y.'
'Belov, N. V.'
_publ_section_title
;
The crystal structure of \a'-modification of dicalcium silicate
Ca(Ca, Sr)SiO~4~
;
_journal_coden_ASTM DANKAS
_journal_name_full 'Doklady Akademii Nauk SSSR'
_journal_page_first 641
_journal_page_last 644
_journal_volume 267
_journal_year 1982
_chemical_formula_structural 'CA SR SI O4'
_chemical_formula_sum 'Ca O4 Si Sr'
_chemical_name_systematic 'CALCIUM STRONTIUM SILICATE'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P 2c -2n'
_symmetry_space_group_name_H-M 'P n a 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 20.871(2)
_cell_length_b 9.496(1)
_cell_length_c 5.600(1)
_cell_volume 1109.9
_database_code_amcsd 0018223
_refine_ls_R_factor_all 0.07
_cod_database_code 1100022
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 4 a 0.279(1) 0.421(2) 0.740(3) 1. 0 d
Sr2 Sr2+ 4 a 0.445(1) 0.078(2) 0.766(3) 1. 0 d
Sr3 Sr2+ 4 a 0.111(1) 0.078(2) 0.752(3) 1. 0 d
Ca1 Ca2+ 4 a 0.001(1) 0.200(2) 0.267(3) 1. 0 d
Ca2 Ca2+ 4 a 0.335(1) 0.200(2) 0.237(3) 1. 0 d
Ca3 Ca2+ 4 a 0.168(1) 0.299(2) 0.246(3) 1. 0 d
Si1 Si4+ 4 a 0.259(2) 0.083(5) 0.740(7) 1. 0 d
Si2 Si4+ 4 a 0.427(2) 0.416(5) 0.749(7) 1. 0 d
Si3 Si4+ 4 a 0.092(2) 0.416(5) 0.760(7) 1. 0 d
O1 O2- 4 a 0.111(2) 0.065(5) 0.318(7) 1. 0 d
O2 O2- 4 a 0.445(2) 0.067(5) 0.322(7) 1. 0 d
O3 O2- 4 a 0.249(2) 0.194(5) 0.531(7) 1. 0 d
O4 O2- 4 a 0.065(2) 0.328(5) 0.987(7) 1. 0 d
O5 O2- 4 a 0.227(2) 0.156(5) 0.981(7) 1. 0 d
O6 O2- 4 a 0.083(2) 0.309(5) 0.542(7) 1. 0 d
O7 O2- 4 a 0.281(2) 0.436(5) 0.3 1. 0 d
O8 O2- 4 a 0.333(2) 0.061(5) 0.820(7) 1. 0 d
O9 O2- 4 a 0.166(2) 0.431(5) 0.813(7) 1. 0 d
O10 O2- 4 a 0.403(2) 0.328(5) 0.978(7) 1. 0 d
O11 O2- 4 a 0.002(2) 0.056(5) 0.753(7) 1. 0 d
O12 O2- 4 a 0.403(2) 0.341(5) 0.500(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Ca2+ 2.000
Si4+ 4.000
O2- -2.000
|
1100023.cif | #------------------------------------------------------------------------------
#$Date: 2017-08-25 16:19:04 +0300 (Fri, 25 Aug 2017) $
#$Revision: 199948 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100023.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100023
loop_
_publ_author_name
'Catti, M.'
'Gazzoni, G.'
'Ivaldi, G.'
_publ_section_title
;
Order-disorder in the \a'-(Ca,Sr)~2~SiO~4~ solid solution: a structural and
statistical-thermodynamic analysis
;
_journal_issue 6
_journal_name_full
;
Acta Crystallographica, Section B: Structural Science
;
_journal_page_first 537
_journal_page_last 544
_journal_paper_doi 10.1107/s0108768184002652
_journal_volume 40
_journal_year 1984
_chemical_formula_structural 'Ca1.5 Sr.5 Si O4'
_chemical_formula_sum 'Ca1.5 O4 Si Sr0.5'
_chemical_name_systematic 'Calcium strontium silicate (1.5/.5/1)'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2bc 2a'
_symmetry_space_group_name_H-M 'P m n b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.647(1)
_cell_length_b 7.037(1)
_cell_length_c 9.644(2)
_cell_volume 383.2
_refine_ls_R_factor_all 0.049
_cod_original_formula_sum 'Ca1.5 O4 Si Sr.5'
_cod_database_code 1100023
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
1/2+x,-y,-z
-x,1/2-y,1/2+z
-x,-y,-z
1/2+x,1/2-y,1/2+z
1/2-x,y,z
x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 8 d 0.2708(3) 0.3355(1) 0.57563(8) 0.276(4) 0 d
Sr1 Sr2+ 8 d 0.2708(3) 0.3355(1) 0.57563(8) 0.224 0 d
Ca2 Ca2+ 8 d 0.2734(3) -0.0068(2) 0.2977(1) 0.474 0 d
Sr2 Sr2+ 8 d 0.2734(3) -0.0068(2) 0.2977(1) 0.026 0 d
Si1 Si4+ 4 c 0.25 0.7796(2) 0.5851(2) 1. 0 d
O1 O2- 8 d 0.312(1) 1.0056(8) 0.5521(5) 0.5 0 d
O2 O2- 8 d 0.192(1) 0.6613(8) 0.4356(5) 0.5 0 d
O3 O2- 8 d 0.485(2) 0.686(1) 0.654(1) 0.5 0 d
O4 O2- 8 d 0.020(2) 0.745(1) 0.6928(9) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Sr2+ 2.000
Si4+ 4.000
O2- -2.000
|
1100024.cif | #------------------------------------------------------------------------------
#$Date: 2017-08-25 16:19:04 +0300 (Fri, 25 Aug 2017) $
#$Revision: 199948 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100024.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100024
loop_
_publ_author_name
'Catti, M.'
'Gazzoni, G.'
'Ivaldi, G.'
_publ_section_title
;
Order-disorder in the \a'-(Ca,Sr)~2~SiO~4~ solid solution: a structural and
statistical-thermodynamic analysis
;
_journal_issue 6
_journal_name_full
;
Acta Crystallographica, Section B: Structural Science
;
_journal_page_first 537
_journal_page_last 544
_journal_paper_doi 10.1107/s0108768184002652
_journal_volume 40
_journal_year 1984
_chemical_formula_structural 'Ca1.8 Sr.2 Si O4'
_chemical_formula_sum 'Ca1.8 O4 Si Sr0.2'
_chemical_name_systematic 'Calcium strontium silicate (1.8/.2/1)'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2bc 2a'
_symmetry_space_group_name_H-M 'P m n b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.647(1)
_cell_length_b 7.037(1)
_cell_length_c 9.644(2)
_cell_volume 383.2
_refine_ls_R_factor_all 0.03
_cod_original_formula_sum 'Ca1.8 O4 Si Sr.2'
_cod_database_code 1100024
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
1/2+x,-y,-z
-x,1/2-y,1/2+z
-x,-y,-z
1/2+x,1/2-y,1/2+z
1/2-x,y,z
x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 8 d 0.2717(6) 0.33564(8) 0.57308(6) 0.410(5) 0 d
Sr1 Sr2+ 8 d 0.2717(6) 0.33564(8) 0.57308(6) 0.09 0 d
Ca2 Ca2+ 8 d 0.2716(7) -0.00754(8) 0.29688(6) 0.49 0 d
Sr2 Sr2+ 8 d 0.2716(7) -0.00754(8) 0.29688(6) 0.01 0 d
Si1 Si4+ 4 c 0.25 0.7811(1) 0.58534(8) 1. 0 d
O1 O2- 8 d 0.3087(5) 1.0077(4) 0.5502(3) 0.5 0 d
O2 O2- 8 d 0.1811(6) 0.6598(4) 0.4375(3) 0.5 0 d
O3 O2- 8 d 0.4899(7) 0.6870(7) 0.6509(4) 0.5 0 d
O4 O2- 8 d 0.0246(6) 0.7478(5) 0.6987(4) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Sr2+ 2.000
Si4+ 4.000
O2- -2.000
|
1100025.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-26 01:08:49 +0300 (Mon, 26 Sep 2022) $
#$Revision: 278161 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100025.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100025
loop_
_publ_author_name
'Shi, N.'
'Ma, Z.'
'Peng, Z.'
_publ_section_title
;
The Crystal Structure of Carbocernaite
;
_journal_issue 1
_journal_name_full 'Chinese Science Bulletin'
_journal_page_first 76
_journal_page_last 80
_journal_volume 27
_journal_year 1982
_chemical_formula_sum 'C2 Ca O6 Sr'
_chemical_name_mineral Carbocernaite
_chemical_name_systematic 'Strontium calcium carbonate'
_space_group_IT_number 26
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 26
_symmetry_space_group_name_Hall 'P 2c -2'
_symmetry_space_group_name_H-M 'P m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.214(3)
_cell_length_b 6.430(3)
_cell_length_c 7.301(12)
_cell_volume 244.8
_exptl_crystal_density_meas 3.53
_cod_database_code 1100025
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 2 a 0. 0.1168(4) 0.2555(11) 1. 0 d
Ca1 Ca2+ 2 b 0.5 0.4844(14) 0.5495(10) 1. 0 d
O1 O2- 4 c 0.2097(26) 0.4907(24) 0.2951(20) 1. 0 d
O2 O2- 4 c 0.2850(33) 0.1288(27) 0.5452(23) 1. 0 d
O3 O2- 2 a 0. 0.2313(43) 0.9204(41) 1. 0 d
O4 O2- 2 b 0.5 0.1433(41) 0.1462(36) 1. 0 d
C1 C4+ 2 a 0. 0.4176(40) 0.8436(38) 1. 0 d
C2 C4+ 2 b 0.5 0.0343(49) 0.5782(45) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Ca2+ 2.000
O2- -2.000
C4+ 4.000
|
1100026.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-16 01:16:12 +0300 (Mon, 16 Oct 2017) $
#$Revision: 202026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100026.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100026
loop_
_publ_author_name
'Bernal, J D'
'Djatlowa, E'
'Kasarnowsky, I'
'Reichstein, S'
'Ward, A G'
_publ_section_title
;
The Structure of Strontium and Barium Peroxides, Sr O~2~ and Ba O~2~
;
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 344
_journal_page_last 354
_journal_volume 92
_journal_year 1935
_chemical_formula_structural 'Sr O2'
_chemical_formula_sum 'O2 Sr'
_chemical_name_systematic 'Strontium peroxide'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.55
_cell_length_b 3.55
_cell_length_c 6.55
_cell_volume 82.5
_exptl_crystal_density_meas 4.45
_cod_duplicate_entry 1010114
_cod_database_code 1100026
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 2 a 0. 0. 0. 1. 0 d
O1 O1- 4 e 0. 0. 0.397 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
O1- -1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 14123
2 AMCSD 0017044
|
1100027.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-16 01:16:12 +0300 (Mon, 16 Oct 2017) $
#$Revision: 202026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100027.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100027
loop_
_publ_author_name
'Primak, W'
'Kaufman, H'
'Ward, R'
_publ_section_title
;
X-Ray Diffraction Studies of Systems Involved in the Preparation of
Alkaline Earth Sulfide and Selenide Phosphors
;
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 2043
_journal_page_last 2046
_journal_paper_doi 10.1021/ja01186a018
_journal_volume 70
_journal_year 1948
_chemical_formula_structural 'Sr O'
_chemical_formula_sum 'O Sr'
_chemical_name_systematic 'Strontium oxide'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.1396
_cell_length_b 5.1396
_cell_length_c 5.1396
_cell_volume 135.8
_cod_database_code 1100027
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 66603
2 AMCSD 0018224
|
1100028.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100028.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100028
loop_
_publ_author_name
'Tunell, G.'
'Posnjak, E.'
'Ksanda, C. J.'
_publ_section_title
;
Geometrical and Optical Properties, and Crystal Structure of Tenorite
;
_journal_coden_ASTM ZKKKAJ
_journal_issue 1-6
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie
;
_journal_page_first 120
_journal_page_last 142
_journal_paper_doi 10.1524/zkri.1935.90.1.120
_journal_volume 90
_journal_year 1935
_chemical_formula_sum 'Cu O'
_chemical_name_mineral Tenorite
_chemical_name_systematic 'copper(II) oxide'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 99.48(33)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.653(10)
_cell_length_b 3.41(1)
_cell_length_c 5.108(10)
_cell_volume 79.9
_exptl_crystal_density_meas 6.45
_cod_database_code 1100028
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 4 c 0.25 0.25 0. 1. 0 d
O1 O2- 4 e 0. 0.916 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
O2- -2.000
_cod_duplicate_entry 1011148
|
1100029.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100029.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100029
loop_
_publ_author_name
'Lobier, G'
'Marcon, J P'
_publ_section_title
;
Etude et structure d'une nouvelle phase du sous-nitrure de titane Ti~2~
N
;
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 1132
_journal_page_last 1135
_journal_volume 268
_journal_year 1969
_chemical_formula_structural 'Ti2 N'
_chemical_formula_sum 'N Ti2'
_chemical_name_systematic 'Titanium nitride (2/1) - $-alpha'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.140(2)
_cell_length_b 4.140(2)
_cell_length_c 8.805(5)
_cell_volume 150.9
_refine_ls_R_factor_all 0.049
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_database_code 1100029
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+x,3/4-z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,3/4-z
3/4+y,1/4+x,3/4-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 8 e 0. 0.25 0.140(3) 1. 0 d
N1 N0 4 b 0. 0.25 0.375 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
N0 0.000
|
1100030.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-01 19:48:38 +0300 (Fri, 01 Sep 2017) $
#$Revision: 200073 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100030.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100030
loop_
_publ_author_name
'Christensen, A. N.'
'Alamo, A.'
'Landesman, J. P.'
_publ_section_title
;
Structure of vacancy-ordered titanium heminitride \d'-Ti~2~N by
powder neutron diffraction
;
_journal_coden_ASTM ACSCEE
_journal_issue 7
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 1009
_journal_page_last 1011
_journal_paper_doi 10.1107/s0108270185006370
_journal_volume 41
_journal_year 1985
_chemical_formula_structural 'Ti2 N'
_chemical_formula_sum 'N Ti2'
_chemical_name_systematic 'Titanium nitride - \d''
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.1493(2)
_cell_length_b 4.1493
_cell_length_c 8.7858(5)
_cell_volume 151.3
_refine_ls_R_factor_all 0.061
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_database_code 1100030
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+x,3/4-z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,3/4-z
3/4+y,1/4+x,3/4-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 8 e 0. 0.75 0.8890(3) 1. 0 d
N1 N0 4 a 0. 0.75 0.125 0.932(2) 0 d
N2 N0 4 b 0. 0.75 0.625 0.068(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
N0 0.000
|
1100031.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100031.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100031
loop_
_publ_author_name
'Holmberg, B'
_publ_section_title
;
Structural Studies on the Titanium-Nitrogen System
;
_journal_name_full
;
Acta Chemica Scandinavica (1-27,1973-42,1988)
;
_journal_page_first 1255
_journal_page_last 1261
_journal_paper_doi 10.3891/acta.chem.scand.16-1255
_journal_volume 16
_journal_year 1962
_chemical_formula_structural 'Ti2 N'
_chemical_formula_sum 'N Ti2'
_chemical_name_systematic 'Titanium nitride (2/1)'
_space_group_IT_number 136
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 136
_symmetry_space_group_name_Hall '-P 4n 2n'
_symmetry_space_group_name_H-M 'P 42/m n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.9452
_cell_length_b 4.9452
_cell_length_c 3.0342
_cell_volume 74.2
_exptl_crystal_density_meas 4.86
_refine_ls_R_factor_all 0.094
_cod_database_code 1100031
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti2+ 4 f 0.296(1) 0.296(1) 0. 1. 0 d
N1 N3- 2 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti2+ 1.500
N3- -3.000
|
1100032.cif | #------------------------------------------------------------------------------
#$Date: 2016-12-27 15:50:20 +0200 (Tue, 27 Dec 2016) $
#$Revision: 189445 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100032.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100032
loop_
_publ_author_name
'Lengauer, W.'
_publ_section_title
;
The crystal structure of \h-Ti~3~N~2-x~: An additonal new phase in the
Ti-N system
;
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 127
_journal_page_last 134
_journal_paper_doi 10.1016/0022-5088(86)90087-1
_journal_volume 125
_journal_year 1986
_chemical_formula_structural 'Ti3 N1.29'
_chemical_formula_sum 'N1.29 Ti3'
_chemical_name_systematic 'Titanium nitride (3/1.29) - \h'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 2.9809(4)
_cell_length_b 2.9809(4)
_cell_length_c 21.6642(85)
_cell_volume 170.5
_refine_ls_R_factor_all 0.117
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1100032
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 6 c 0. 0. 0.2222 1. 0 d
Ti2 Ti0 3 a 0. 0. 0. 1. 0 d
N1 N0 6 c 0. 0. 0.3889 0.43 0 d
N2 N0 3 b 0. 0. 0.5 0.43 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
N0 0.000
|
1100033.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-26 01:08:49 +0300 (Mon, 26 Sep 2022) $
#$Revision: 278161 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100033.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100033
loop_
_publ_author_name
'Ehrlich, P'
'Juza, R'
_journal_name_full 'Fiat Review of German Science'
_journal_page_first 64
_journal_page_last 64
_journal_volume 2
_journal_year 1948
_chemical_formula_sum 'N Ti'
_chemical_name_mineral Osbornite
_chemical_name_systematic 'Titanium(III) nitride'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.242
_cell_length_b 4.242
_cell_length_c 4.242
_cell_volume 76.3
_cod_database_code 1100033
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti3+ 4 a 0. 0. 0. 0.96 0 d
N1 N3- 4 b 0.5 0.5 0.5 0.96 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti3+ 3.000
N3- -3.000
|
1100034.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100034.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100034
loop_
_publ_author_name
'Bannister, F A'
_publ_section_title 'Osbornite, meteoric titanium nitride.'
_journal_name_full 'Mineralogical Magazine (1969-)'
_journal_page_first 36
_journal_page_last 44
_journal_paper_doi 10.1180/minmag.1941.026.173.02
_journal_volume 26
_journal_year 1941
_chemical_formula_structural 'Ti N'
_chemical_formula_sum 'N Ti'
_chemical_name_mineral Osbornite
_chemical_name_systematic 'Titanium(III) nitride'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.244
_cell_length_b 4.244
_cell_length_c 4.244
_cell_volume 76.4
_cod_database_code 1100034
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti3+ 4 a 0. 0. 0. 1. 0 d
N1 N3- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti3+ 3.000
N3- -3.000
|
1100035.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100035.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100035
loop_
_publ_author_name
'Brager, A'
_journal_name_full 'Acta Physicochimica (USSR)'
_journal_page_first 617
_journal_page_last 632
_journal_volume 9
_journal_year 1939
_chemical_formula_sum 'N Ti'
_chemical_name_mineral Osbornite
_chemical_name_systematic 'Titanium(III) nitride'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.244
_cell_length_b 4.244
_cell_length_c 4.244
_cell_volume 76.4
_exptl_crystal_density_meas 5.1
_cod_database_code 1100035
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti3+ 4 a 0. 0. 0. 1. 0 d
N1 N3- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti3+ 3.000
N3- -3.000
_cod_duplicate_entry 1011099
|
1100036.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-26 01:08:49 +0300 (Mon, 26 Sep 2022) $
#$Revision: 278161 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100036.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100036
loop_
_publ_author_name
'Schoenberg, N'
_journal_name_full
;
Acta Chemica Scandinavica (1-27,1973-42,1988)
;
_journal_page_first 213
_journal_page_last 220
_journal_paper_doi 10.3891/acta.chem.scand.08-0213
_journal_volume 8
_journal_year 1954
_chemical_formula_sum 'N Ti'
_chemical_name_mineral Osbornite
_chemical_name_systematic 'Titanium(III) nitride'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.238
_cell_length_b 4.238
_cell_length_c 4.238
_cell_volume 76.1
_cod_database_code 1100036
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti3+ 4 a 0. 0. 0. 1. 0 d
N1 N3- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti3+ 3.000
N3- -3.000
|
1100037.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100037.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100037
loop_
_publ_author_name
'Christensen, A N'
_publ_section_title
;
The temperature factor parameters of some transition metal carbides and
nitrides by single crystal X-ray and neutron diffraction
;
_journal_name_full
;
Acta Chemica Scandinavica, Series A: (28,1974-)
;
_journal_page_first 89
_journal_page_last 90
_journal_volume 32
_journal_year 1978
_chemical_formula_structural 'Ti N.90'
_chemical_formula_sum 'N0.9 Ti'
_chemical_name_mineral Osbornite
_chemical_name_systematic 'Titanium nitride (1/0.9)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.239(1)
_cell_length_b 4.239(1)
_cell_length_c 4.239(1)
_cell_volume 76.2
_refine_ls_R_factor_all 0.036
_cod_original_formula_sum 'N.9 Ti'
_cod_database_code 1100037
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 4 a 0. 0. 0. 1. 0 d
N1 N0 4 b 0.5 0.5 0.5 0.9 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
N0 0.000
|
1100038.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100038.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100038
loop_
_publ_author_name
'Becker, K'
'Ebert, F'
_journal_name_full 'Zeitschrift fuer Physik'
_journal_page_first 268
_journal_page_last 272
_journal_paper_doi 10.1007/BF02980580
_journal_volume 31
_journal_year 1925
_chemical_formula_sum 'N Ti'
_chemical_name_mineral Osbornite
_chemical_name_systematic 'Titanium(III) nitride'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.4
_cell_length_b 4.4
_cell_length_c 4.4
_cell_volume 85.2
_exptl_crystal_density_meas 4.81
_cod_database_code 1100038
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti3+ 4 a 0. 0. 0. 1. 0 d
N1 N3- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti3+ 3.000
N3- -3.000
_cod_duplicate_entry 1011316
|
1100039.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-26 01:08:49 +0300 (Mon, 26 Sep 2022) $
#$Revision: 278161 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100039.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100039
loop_
_publ_author_name
'Christensen, A. N.'
_publ_section_title
;
A Neutron Diffraction Investigation on Single Crystals of Titanium
Carbide, Titanium Nitride, and Zirconium Nitride
;
_journal_name_full 'Acta Chemica Scandinavica'
_journal_page_first 563
_journal_page_last 564
_journal_paper_doi 10.3891/acta.chem.scand.29a-0563
_journal_volume 29
_journal_year 1975
_chemical_formula_sum 'N Ti0.76'
_chemical_name_mineral Osbornite
_chemical_name_systematic 'Titanium nitride (0.76/1)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.235(2)
_cell_length_b 4.235(2)
_cell_length_c 4.235(2)
_cell_volume 76.0
_exptl_crystal_density_meas 5.02(1)
_refine_ls_R_factor_all 0.037
_cod_database_code 1100039
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti4+ 4 a 0. 0. 0. 0.76(4) 0 d
N1 N3- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 4.000
N3- -3.000
|
1100040.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-30 05:16:04 +0300 (Wed, 30 Mar 2016) $
#$Revision: 180595 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100040.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100040
loop_
_publ_author_name
'Lengauer, W.'
'Ettmayer, P.'
_publ_section_title
;
The crystal structure of a new phase in the titanium-nitrogen system
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 153
_journal_page_last 159
_journal_paper_doi 10.1016/0022-5088(86)90637-5
_journal_volume 120
_journal_year 1986
_chemical_formula_structural 'Ti4 N2.333'
_chemical_formula_sum 'N2.333 Ti4'
_chemical_name_mineral Osbornite
_chemical_name_systematic 'Titanium nitride (4/2.33) - \z'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 2.9795
_cell_length_b 2.9795
_cell_length_c 28.96492
_cell_volume 227.8
_refine_ls_R_factor_all 0.092
_cod_duplicate_entry 1101047
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1100040
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 6 c 0. 0. 0.1255 1. 0 d
Ti2 Ti0 6 c 0. 0. 0.291 1. 0 d
N1 N0 6 c 0. 0. 0.415 0.583 0 d
N2 N0 3 a 0. 0. 0. 0.583 0 d
N3 N0 3 b 0. 0. 0.5 0.583 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
N0 0.000
|
1100041.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100041.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100041
loop_
_publ_author_name
'Nagakura, S'
'Kusunoki, T'
_publ_section_title
;
Structure of Ti Nx studied by electron diffraction and microscopy
;
_journal_name_full 'Journal of Applied Crystallography'
_journal_page_first 52
_journal_page_last 56
_journal_paper_doi 10.1107/S0021889877012795
_journal_volume 10
_journal_year 1977
_chemical_formula_structural 'Ti N0.61'
_chemical_formula_sum 'N0.61 Ti'
_chemical_name_systematic 'Titanium nitride (1/0.61) - $-alpha'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a m d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 4.198(2)
_cell_length_b 4.198(2)
_cell_length_c 8.591(5)
_cell_volume 151.4
_cod_original_sg_symbol_H-M 'I 41/a m d S'
_cod_original_formula_sum 'N.61 Ti'
_cod_database_code 1100041
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-x,y,z
x,-y,z
-x,1/2+y,1/4-z
x,1/2-y,1/4-z
y,x,-z
-y,-x,-z
y,1/2+x,1/4+z
-y,1/2-x,1/4+z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,y,3/4-z
1/2+x,-y,3/4-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,x,3/4+z
1/2-y,-x,3/4+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 8 e 0. 0. 0.268(3) 1. 0 d
N1 N0 4 a 0. 0. 0. 1. 0 d
N2 N0 4 b 0. 0. 0.5 0.22 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
N0 0.000
|
1100042.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-16 01:16:12 +0300 (Mon, 16 Oct 2017) $
#$Revision: 202026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100042.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100042
loop_
_publ_author_name
'Watanabe, D'
'Castles, J R'
'Jostsons, A'
'Malin, A S'
_publ_section_title 'The ordered structure of Ti O'
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 307
_journal_page_last 313
_journal_paper_doi 10.1107/S0365110X67002634
_journal_volume 23
_journal_year 1967
_chemical_formula_structural 'Ti O'
_chemical_formula_sum 'O Ti'
_chemical_name_systematic 'Titanium oxide (1/1)'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-A 2'
_symmetry_space_group_name_H-M 'A 1 1 2/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 107.53(5)
_cell_formula_units_Z 10
_cell_length_a 5.855(3)
_cell_length_b 9.340(5)
_cell_length_c 4.142(2)
_cell_volume 216.0
_exptl_crystal_density_meas 4.91
_cod_database_code 1100042
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,-y,-z
x,y,-z
x,1/2+y,1/2+z
-x,1/2-y,1/2+z
-x,1/2-y,1/2-z
x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 2 c 0.5 0. 0. 1. 0 d
Ti2 Ti0 4 i 0.164(5) 0.336(3) 0. 1. 0 d
Ti3 Ti0 4 i 0.6666(5) 0.340(2) 0. 1. 0 d
O1 O0 4 i 0.324(16) 0.181(9) 0. 1. 0 d
O2 O0 4 i 0.819(16) 0.165(10) 0. 1. 0 d
O3 O0 2 b 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
O0 0.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8466200
2 AMCSD 0018233
|
1100043.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-15 03:23:08 +0300 (Sun, 15 Oct 2017) $
#$Revision: 202022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100043.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100043
loop_
_publ_author_name
'Jumpertz, E. A.'
_publ_section_title
;
Electron-density distribution in zinc blende
;
_journal_name_full
;
Zeitschrift f\"ur Elektrochemie und angewandte physikalische Chemie
;
_journal_page_first 419
_journal_page_last 425
_journal_volume 59
_journal_year 1955
_chemical_formula_sum 'S Zn'
_chemical_name_mineral Sphalerite
_chemical_name_systematic 'Zinc sulfide'
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4145(90)
_cell_length_b 5.4145(90)
_cell_length_c 5.4145(90)
_cell_volume 158.7
_exptl_crystal_density_meas 3.9
_cod_database_code 1100043
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zn1 Zn2+ 4 a 0. 0. 0. 1. 0 d
S1 S2- 4 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
S2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 MPOD 1000125
2 MPOD 1000146
|
1100044.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-26 01:08:49 +0300 (Mon, 26 Sep 2022) $
#$Revision: 278161 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100044.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100044
loop_
_publ_author_name
'Kisi, E. H.'
'Elcombe, M. M.'
_publ_section_title
;
u parameters for the wurtzite structure of ZnS and ZnO using
powder neutron diffraction
;
_journal_issue 12
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 1867
_journal_page_last 1870
_journal_paper_doi 10.1107/S0108270189004269
_journal_volume 45
_journal_year 1989
_chemical_formula_sum 'S Zn'
_chemical_name_mineral Wurtzite
_chemical_name_systematic 'Zinc sulfide'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 3.8227(1)
_cell_length_b 3.8227(1)
_cell_length_c 6.2607(1)
_cell_volume 79.2
_exptl_crystal_density_meas 4.09
_refine_ls_R_factor_all 0.0575
_cod_database_code 1100044
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zn1 Zn2+ 2 b 0.3333 0.6667 0. 1. 0 d
S1 S2- 2 b 0.3333 0.6667 0.3748(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
S2- -2.000
|
1100045.cif | #------------------------------------------------------------------------------
#$Date: 2017-07-04 17:40:00 +0300 (Tue, 04 Jul 2017) $
#$Revision: 198384 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100045.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100045
loop_
_publ_author_name
'He, M'
'Chen, X'
'Lan, Y'
'Li, H'
'Xu, Y'
_publ_section_title
;
Ab initio structure determination of new compound LiAlB~2~O~5~
;
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 181
_journal_page_last 184
_journal_paper_doi 10.1006/jssc.2000.8979
_journal_volume 156
_journal_year 2001
_chemical_formula_structural 'Li Al B2 O5'
_chemical_formula_sum 'Al B2 Li O5'
_chemical_name_systematic
;
Lithium Aluminium Boron Oxide (1/1/2/5)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 120.0681(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.9096(1)
_cell_length_b 10.0634(1)
_cell_length_c 9.3552(1)
_cell_volume 807.39
_refine_ls_R_factor_all 0.07
_cod_depositor_comments
;
Changing the space group from 'P 1 2/c 1' to 'C 1 2/c 1' after consulting
the original publication. All related space group information was changed
accordingly.
Antanas Vaitkus,
2017-07-04
;
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 1100045
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 8 f 0.1948(2) 0.1523(2) 0.1510(2) 1. 0 d
B1 B3+ 8 f -0.0662(7) 0.3266(7) -0.0308(8) 1. 0 d
B2 B3+ 8 f 0.2341(8) -0.0050(6) 0.4071(8) 1. 0 d
Li1 Li1+ 4 e 0. 0.378(1) 0.25 1. 0 d
Li2 Li1+ 4 e 0. 0.159(2) 0.75 1. 0 d
O1 O2- 8 f 0.0582(4) 0.2754(3) 0.1104(4) 1. 0 d
O2 O2- 8 f -0.1232(3) 0.2944(3) -0.1897(3) 1. 0 d
O3 O2- 8 f -0.1386(4) 0.4271(3) 0.0238(4) 1. 0 d
O4 O2- 8 f 0.1581(4) 0.0184(3) 0.2428(4) 1. 0 d
O5 O2- 8 f 0.1846(4) 0.1071(3) -0.0311(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 2.000
B3+ 3.000
Li1+ 1.000
O2- -2.000
|
1100046.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100046.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100046
loop_
_publ_author_name
'Yang, Z.'
'Liang, J. K.'
'Chen, X. L.'
'Xu, T.'
'Xu, Y. P.'
_publ_section_title
;
Synthesis and crystal structure of a new compound CaGaBO~4~
;
_journal_coden_ASTM JACBI
_journal_issue 1-2
_journal_name_full 'Journal of Alloys and Compounds'
_journal_page_first 215
_journal_page_last 219
_journal_paper_doi 10.1016/S0925-8388(01)01416-5
_journal_volume 327
_journal_year 2001
_chemical_formula_structural 'Ca Ga B O4'
_chemical_formula_sum 'B Ca Ga O4'
_chemical_name_systematic
;
Calcium Gallium Boron Oxide (1/1/1/4)
;
_space_group_IT_number 37
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 37
_symmetry_space_group_name_Hall 'C 2 -2c'
_symmetry_space_group_name_H-M 'C c c 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 15.473(1)
_cell_length_b 8.2940(8)
_cell_length_c 5.8392(6)
_cell_volume 749.3
_refine_ls_R_factor_all 0.10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
Space group operator '1/2-z,1/2+y,1/2+z' canged to '1/2-x,1/2+y,1/2+z',
as spotted out and advised by Luca Lutterotti; space group name
regenerated from the symmetry operators, which are now recognisable.
Saulius Gra\<zulis
2013-03-29
;
_cod_original_sg_symbol_H-M 'C cc2'
_cod_database_code 1100046
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,1/2+z
-x,y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
B B3+ 8 d 0.405 0.728 0.357 1. 0 d
Ca Ca2+ 8 d 0.4110(2) 0.8560(5) -0.102(2) 1. 0 d
Ga Ga3+ 8 d 0.2949(1) 0.4869(4) 0.141(2) 1. 0 d
O1 O2- 8 d 0.2365(7) 0.4666(14) 0.398(6) 1. 0 d
O2 O2- 8 d 0.4412(7) 0.8743(13) 0.318(3) 1. 0 d
O3 O2- 8 d 0.3685(11) 0.6733(16) 0.155(3) 1. 0 d
O4 O2- 8 d 0.3753(12) 0.6933(19) 0.567(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
B3+ 3.000
Ca2+ 2.000
Ga3+ 3.000
O2- -2.000
|
1100047.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100047.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100047
loop_
_publ_author_name
'He, M'
'Chen, X'
'Zhou, T'
'Hu, B'
'Xu, Y'
'Xu, T'
_publ_section_title
;
Crystal structureand infrared spectra of Li~2~Al~2~B~2~O~7~
;
_journal_coden_ASTM JACBI
_journal_name_full 'Journal of Alloys and Compounds'
_journal_page_first 210
_journal_page_last 214
_journal_paper_doi 10.1016/S0925-8388(01)01561-4
_journal_volume 327
_journal_year 2001
_chemical_formula_structural 'Na2 Al2 B2 O7'
_chemical_formula_sum 'Al2 B2 Na2 O7'
_chemical_name_systematic
;
Sodium Aluminium Boron Oxide (2/2/2/7)
;
_space_group_IT_number 163
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 163
_symmetry_space_group_name_Hall '-P 3 2c'
_symmetry_space_group_name_H-M 'P -3 1 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 4.8113(1)
_cell_length_b 4.8113(1)
_cell_length_c 15.2781(3)
_cell_volume 306.29
_refine_ls_R_factor_all 0.06
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M P-31c
_cod_database_code 1100047
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,1/2-z
-x+y,y,1/2-z
x,x-y,1/2-z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al Al3+ 4 f 0.3333 0.6667 0.6374(3) 1. 0 d
B1 B3+ 4 f 0.3333 0.6667 0.0978(9) 1. 0 d
Na1 Na1+ 2 b 0.0000 0.0000 0.0000 1. 0 d
Na2 Na1+ 2 a 0.0000 0.0000 0.2500 1. 0 d
O1 O2- 12 i 0.9704(6) 0.6087(6) 0.8916(3) 1. 0 d
O2 O2- 2 d 0.6666 0.3333 0.2500 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
B3+ 3.000
Na1+ 1.000
O2- -2.000
|
1100048.cif | #------------------------------------------------------------------------------
#$Date: 2018-08-07 20:35:21 +0300 (Tue, 07 Aug 2018) $
#$Revision: 209452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100048.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100048
loop_
_publ_author_name
'Braun, J.'
'Ellner, M.'
'Predel, B.'
_publ_section_title
;
Zur struktur der hochtemperaturphase Cr~5~Al~8~(h)
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys and Compounds'
_journal_page_first 444
_journal_page_last 448
_journal_paper_doi 10.1016/0925-8388(92)90766-3
_journal_volume 183
_journal_year 1992
_chemical_formula_sum 'Al2 Cr'
_chemical_name_structure_type Cu5Zn8
_space_group_IT_number 217
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 217
_symmetry_space_group_name_Hall 'I -4 2 3'
_symmetry_space_group_name_H-M 'I -4 3 m'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 17.33
_cell_length_a 9.090
_cell_length_b 9.090
_cell_length_c 9.090
_cell_volume 751.09
_cod_depositor_comments
;
Replacing the _atom_type_symbol data name with the _atom_site_type_symbol
data name in the ATOM_SITE loop.
Antanas Vaitkus,
2018-08-07
;
_cod_database_code 1100048
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,-z
x,-y,-z
z,x,y
z,-x,-y
-z,-x,y
-z,x,-y
y,z,x
-y,z,-x
y,-z,-x
-y,-z,x
y,x,z
-y,-x,z
y,-x,-z
-y,x,-z
x,z,y
-x,z,-y
-x,-z,y
x,-z,-y
z,y,x
z,-y,-x
-z,y,-x
-z,-y,x
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,-z+1/2
z+1/2,x+1/2,y+1/2
z+1/2,-x+1/2,-y+1/2
-z+1/2,-x+1/2,y+1/2
-z+1/2,x+1/2,-y+1/2
y+1/2,z+1/2,x+1/2
-y+1/2,z+1/2,-x+1/2
y+1/2,-z+1/2,-x+1/2
-y+1/2,-z+1/2,x+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,-x+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
x+1/2,z+1/2,y+1/2
-x+1/2,z+1/2,-y+1/2
-x+1/2,-z+1/2,y+1/2
x+1/2,-z+1/2,-y+1/2
z+1/2,y+1/2,x+1/2
z+1/2,-y+1/2,-x+1/2
-z+1/2,y+1/2,-x+1/2
-z+1/2,-y+1/2,x+1/2
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
Cr 8 c 0.8300 0.8300 0.8300 1.0000 Cr
Al1 8 c 0.1062 0.1062 0.1062 0.7500 Al
Cr1 8 c 0.1062 0.1062 0.1062 0.2500 Cr
Al2 12 e 0.3522 0.0000 0.0000 0.1670 Al
Cr2 12 e 0.3522 0.0000 0.0000 0.8330 Cr
Al 24 g 0.3087 0.3087 0.0394 1.0000 Al
|
1100049.cif | #------------------------------------------------------------------------------
#$Date: 2018-08-07 20:35:21 +0300 (Tue, 07 Aug 2018) $
#$Revision: 209452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100049
loop_
_publ_author_name
'A. J. Bradley'
'S. S. Lu'
_publ_section_title
;
The Crystal Structures of Cr~2~Al and Cr~2~Al~8~
;
_journal_issue 1
_journal_name_full 'Z. Kristallogr. A'
_journal_page_first 20
_journal_page_last 37
_journal_paper_doi 10.1524/zkri.1937.96.1.20
_journal_volume 96
_journal_year 1937
_chemical_formula_sum 'Al8 Cr5'
_chemical_name_structure_type Al8Cr5
_space_group_IT_number 160
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_Hall 'P 3* -2'
_symmetry_space_group_name_H-M 'R 3 m :R'
_cell_angle_alpha 109.127
_cell_angle_beta 109.127
_cell_angle_gamma 109.127
_cell_formula_units_Z 2
_cell_length_a 7.805
_cell_length_b 7.805
_cell_length_c 7.805
_cell_volume 370.60
_cod_depositor_comments
;
Replacing the _atom_type_symbol data name with the _atom_site_type_symbol
data name in the ATOM_SITE loop.
Antanas Vaitkus,
2018-08-07
Publication title and DOI restored from
http://www.wuli.ac.cn/fileup/PDF/20051011.pdf and
http://dx.doi.org/10.1524/zkri.1937.96.1.20
Saulius Gra\<zulis
2014-04-23
;
_cod_original_sg_symbol_H-M 'R 3 m'
_cod_database_code 1100049
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,x,y
y,z,x
y,x,z
x,z,y
z,y,x
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
Cr1 1 a 0.1940 0.1940 0.1940 1.0000 Cr
Cr2 3 b 0.0030 0.0030 0.7940 1.0000 Cr
Cr3 3 b 0.9980 0.9980 0.3400 1.0000 Cr
Cr4 3 b 0.3550 0.3550 0.0060 1.0000 Cr
Al1 1 a 0.6720 0.6720 0.6720 1.0000 Al
Al2 3 b 0.6540 0.6540 0.0120 1.0000 Al
Al3 3 b 0.3490 0.3490 0.5820 1.0000 Al
Al4 3 b 0.7220 0.7220 0.3560 1.0000 Al
Al5 6 c 0.0330 0.2880 0.6610 1.0000 Al
|
1100050.cif | #------------------------------------------------------------------------------
#$Date: 2018-08-07 20:35:21 +0300 (Tue, 07 Aug 2018) $
#$Revision: 209452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100050.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100050
loop_
_publ_author_name
'Brandon, J. K.'
'Pearson, W. B.'
'Riley, P. W.'
'Chien, C.'
'Stokhuyzen, R.'
_publ_section_title
;
\g-Brasses with R cells
;
_journal_issue 4
_journal_name_full 'Acta Crystallographica Section B'
_journal_page_first 1088
_journal_page_last 1095
_journal_paper_doi 10.1107/S0567740877005433
_journal_volume 33
_journal_year 1977
_chemical_formula_sum 'Al16 Cr9.5'
_chemical_name_structure_type Al8Cr5
_space_group_IT_number 160
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_Hall 'P 3* -2'
_symmetry_space_group_name_H-M 'R 3 m :R'
_cell_angle_alpha 109.13
_cell_angle_beta 109.13
_cell_angle_gamma 109.13
_cell_formula_units_Z 1
_cell_length_a 7.811
_cell_length_b 7.811
_cell_length_c 7.811
_cell_volume 371.42
_cod_depositor_comments
;
Replacing the _atom_type_symbol data name with the _atom_site_type_symbol
data name in the ATOM_SITE loop.
Antanas Vaitkus,
2018-08-07
;
_cod_original_sg_symbol_H-M 'R 3 m'
_cod_original_formula_sum 'Al16 Cr9.50'
_cod_database_code 1100050
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,x,y
y,z,x
y,x,z
x,z,y
z,y,x
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
Cr1 1 a 0.1795 0.1795 0.1795 0.5000 Cr
Cr2 1 a -0.3071 -0.3071 -0.3071 1.0000 Cr
Cr3 3 b 0.0000 0.0000 0.3451 1.0000 Cr
Cr10 3 b 0.0055 0.0055 -0.2096 0.5000 Cr
Al10 3 b 0.0055 0.0055 -0.2096 0.5000 Al
Cr20 3 b 0.3699 0.3699 0.0306 0.6667 Cr
Al20 3 b 0.3699 0.3699 0.0306 0.3333 Al
Cr30 3 b 0.3608 0.3608 0.5720 0.5000 Cr
Al30 3 b 0.3608 0.3608 0.5720 0.5000 Al
Al1 3 b -0.3608 -0.3608 -0.0095 1.0000 Al
Al2 3 b -0.2709 -0.2709 -0.6270 1.0000 Al
Al3 6 c -0.3179 0.2982 0.0533 1.0000 Al
|
1100051.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100051.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100051
loop_
_publ_author_name
'Brandon, J. K.'
'Pearson, W. B.'
'Riley, P. W.'
'Chien, C.'
'Stokhuyzen, R.'
_publ_section_title
;
\g-Brasses with R cells
;
_journal_issue 4
_journal_name_full 'Acta Crystallographica Section B'
_journal_page_first 1088
_journal_page_last 1095
_journal_paper_doi 10.1107/S0567740877005433
_journal_volume 33
_journal_year 1977
_chemical_formula_sum 'Al65 Cr27 Fe8'
_chemical_name_structure_type Al8Cr5
_space_group_IT_number 160
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_Hall 'R 3 -2"'
_symmetry_space_group_name_H-M 'R 3 m :H'
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.0(3)
_cell_formula_units_Z ?
_cell_length_a 12.6963024(3)
_cell_length_b 12.6963024(3)
_cell_length_c 7.9210911(7)
_cell_measurement_temperature 300
_cell_volume 1105.78(3)
_pd_meas_2theta_range_inc 0.03200
_pd_meas_2theta_range_max 143.98399
_pd_meas_2theta_range_min 14.00000
_pd_meas_number_of_points 4063
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
The following automatic conversions were performed:
'_cell_measurement_temperature' value '300K' was changed to '300' -
the value should be numeric and without a unit designator.
Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana
;
_cod_original_sg_symbol_H-M 'R 3 M'
_cod_database_code 1100051
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z
-x+y,y,z
x,x-y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
al6 0.33760 0.29120 0.34450 0.01064 1.00000 Uiso al
cr1 0.00000 0.00000 0.17950 0.00215 0.40000 Uiso cr
Fe1 0.00000 0.00000 0.17950 0.00215 0.10000 Uiso fe
cr2 0.07170 0.92830 0.93380 0.00697 0.34200 Uiso cr
Fe2 0.07170 0.92830 0.93380 0.00697 0.08556 Uiso fe
al1 0.07170 0.92830 0.93380 0.00633 0.57256 Uiso al
cr3 0.00000 0.00000 0.69290 0.00215 0.80000 Uiso cr
fe3 0.00000 0.00000 0.69290 0.00215 0.20000 Uiso fe
cr4 0.21830 0.78170 0.78170 0.00583 0.80000 Uiso cr
fe4 0.21830 0.78170 0.78170 0.00583 0.20000 Uiso fe
cr5 0.44640 0.55360 0.92350 0.00317 0.49467 Uiso cr
fe5 0.44640 0.55360 0.92350 0.00317 0.12367 Uiso fe
al2 0.44640 0.55360 0.92350 0.00317 0.38156 Uiso al
cr6 0.26290 0.73710 0.09790 0.00760 0.34200 Uiso cr
fe6 0.26290 0.73710 0.09790 0.00760 0.08556 Uiso fe
al3 0.26290 0.73710 0.09790 0.00760 0.57256 Uiso al
al4 0.21620 0.78380 0.42300 0.01621 1.00000 Uiso al
al5 0.45200 0.54800 0.27710 0.00532 1.00000 Uiso al
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
al 6.42020 3.03870 1.90020 0.74260 1.59360 31.54720 1.96460 85.08860 1.11510
0.25900 0.32800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
cr 10.64060 6.10380 7.35370 0.39200 3.32400 20.26260 1.49220 98.73990 1.18320
-0.95900 3.06900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
fe 11.76950 4.76110 7.35730 0.30720 3.52220 15.35350 2.30450 76.88050 1.03690
-3.36100 0.49200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
|
1100052.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100052.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100052
loop_
_publ_author_name
'Yang, Z'
'Liang, J'
'Chen, X'
'Chen, J'
_publ_section_title
;
Ab intio structure determination of a new compound,
beta-SrGaBO~4~,from powder diffraction data
;
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 119
_journal_page_last 124
_journal_paper_doi 10.1006/jssc.2001.9509
_journal_volume 165
_journal_year 2002
_chemical_formula_structural 'Sr Ga B O4'
_chemical_formula_sum 'B Ga O4 Sr'
_chemical_name_systematic
;
Strontium Gallium Boron Oxide (1/1/1/4)
;
_space_group_IT_number 18
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 18
_symmetry_space_group_name_Hall 'P 2 2ab'
_symmetry_space_group_name_H-M 'P 21 21 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 15.3706(2)
_cell_length_b 8.9921(1)
_cell_length_c 5.9191(1)
_cell_volume 818.11(2)
_refine_ls_R_factor_all 0.11
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1100052
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 4 c 0.1218(1) -0.0716(2) 0.5001(21) 1. 0 d
Sr2 Sr2+ 4 c 0.5220(1) 0.2863(2) 0.0076(17) 1. 0 d
Ga1 Ga3+ 4 c 0.3498(3) 0.0341(6) 0.7571(18) 1. 0 d
Ga2 Ga3+ 4 c 0.3412(3) 0.0428(6) 0.2499(19) 1. 0 d
O1 O2- 4 c 0.0981(6) -0.0364(11) -0.003(11) 1. 0 d
O2 O2- 4 c 0.4015(14) -0.1264(22) 0.272(6) 1. 0 d
O3 O2- 4 c 0.3671 0.1505 0.5041 1. 0 c
O4 O2- 4 c 0.5941(14) 0.1461(22) 0.683(6) 1. 0 d
O5 O2- 4 c 0.2323(12) -0.0386(19) 0.198(5) 1. 0 d
O6 O2- 4 c 0.2278(13) -0.0007(20) 0.795(5) 1. 0 d
O7 O2- 4 c 0.3950 0.1300 0.0080 1. 0 d
O8 O2- 4 c 0.0306(6) 0.1794(12) 0.478(7) 1. 0 d
B1 B3+ 4 c 0.1850 -0.0317 0.0050 1. 0 c
B2 B3+ 4 c 0.0850 0.2950 0.5300 1. 0 c
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Ga3+ 3.000
B3+ 3.000
O2- -2.000
|
1100053.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-16 10:47:42 +0200 (Wed, 16 Mar 2016) $
#$Revision: 178219 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100053.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100053
loop_
_publ_author_name
'Francesconi, M. Grazia'
'Barker, Marten G.'
'Wilson, Claire'
_publ_section_title
;
Novel ternary N-containing mixed-anion compounds with ionic and covalent
features
;
_journal_coden_ASTM CHCOFS
_journal_issue 13
_journal_name_full
;
Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first 1358
_journal_page_last 1359
_journal_paper_doi 10.1039/b203382h
_journal_year 2002
_chemical_formula_moiety ?
_chemical_formula_sum 'Ba5 Cl2.5 Mo N4 O0.75'
_chemical_formula_weight 939.30
_chemical_melting_point ?
_chemical_name_common ?
_chemical_name_systematic ?
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 111.960(3)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 10.8277(14)
_cell_length_b 11.8401(15)
_cell_length_c 10.3631(14)
_cell_measurement_reflns_used 1411
_cell_measurement_temperature 150(2)
_cell_measurement_theta_max 28.35
_cell_measurement_theta_min 2.9
_cell_volume 1232.2(3)
_computing_cell_refinement 'Bruker SAINT version 6.01 (Bruker, 1999)'
_computing_data_collection 'Bruker SMART version 5.054 (Bruker, 1998)'
_computing_data_reduction 'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_molecular_graphics ?
_computing_publication_material ?
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. (1999)
J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature 150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device_type 'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method omega
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.026
_diffrn_reflns_av_sigmaI/netI 0.0298
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_limit_l_min -8
_diffrn_reflns_number 2399
_diffrn_reflns_theta_full 27.50
_diffrn_reflns_theta_max 28.64
_diffrn_reflns_theta_min 2.66
_diffrn_standards_decay_% ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number ?
_exptl_absorpt_coefficient_mu 17.221
_exptl_absorpt_correction_T_max 0.335
_exptl_absorpt_correction_T_min 0.129
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'Bruker SADABS (1999)'
_exptl_crystal_colour brown
_exptl_crystal_density_diffrn 5.063
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description 'rectangular plate'
_exptl_crystal_F_000 1594
_exptl_crystal_size_max 0.16
_exptl_crystal_size_mid 0.08
_exptl_crystal_size_min 0.04
_refine_diff_density_max 2.165
_refine_diff_density_min -2.432
_refine_diff_density_rms 0.458
_refine_ls_extinction_coef 0.00028(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method SHELXL
_refine_ls_goodness_of_fit_ref 1.034
_refine_ls_matrix_type full
_refine_ls_number_parameters 77
_refine_ls_number_reflns 1369
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.034
_refine_ls_R_factor_all 0.0474
_refine_ls_R_factor_gt 0.0413
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0839P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1110
_refine_ls_wR_factor_ref 0.1145
_reflns_number_gt 1199
_reflns_number_total 1374
_reflns_threshold_expression >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'C 2/m'
_cod_original_formula_sum 'Ba5 Cl2.50 Mo N4 O0.75'
_cod_database_code 1100053
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.16400(8) 0.5000 0.49401(9) 0.0148(3) Uani 1 2 d S . .
Ba2 Ba 0.54858(8) 0.5000 0.68173(10) 0.0182(3) Uani 1 2 d S . .
Ba3 Ba 0.15362(9) 0.5000 0.85958(10) 0.0205(3) Uani 1 2 d S . .
Ba4 Ba 0.33163(6) 0.26059(5) 0.73189(7) 0.0169(2) Uani 1 1 d . . .
Mo5 Mo 0.5000 0.25210(9) 0.5000 0.0142(3) Uani 1 2 d S . .
Cl6 Cl 0.5000 0.5000 1.0000 0.057(2) Uani 1 4 d S . .
Cl7 Cl 0.3375(7) 0.2968(6) 1.0466(7) 0.0419(17) Uani 0.50 1 d P . .
Cl8 Cl 0.8569(3) 0.5000 0.8363(4) 0.0209(8) Uani 1 2 d S . .
N9 N 0.3619(7) 0.3475(7) 0.4943(9) 0.0150(17) Uani 1 1 d . . .
N10 N 0.4510(8) 0.1582(7) 0.3463(11) 0.027(2) Uani 1 1 d . . .
O11 O 0.3464(16) 0.5000 0.768(2) 0.045(5) Uani 0.75 2 d SP . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.0139(4) 0.0105(4) 0.0230(6) 0.000 0.0106(4) 0.000
Ba2 0.0156(4) 0.0127(4) 0.0261(6) 0.000 0.0077(4) 0.000
Ba3 0.0243(5) 0.0181(4) 0.0218(6) 0.000 0.0118(4) 0.000
Ba4 0.0177(4) 0.0133(3) 0.0218(4) 0.0011(2) 0.0097(3) 0.0003(2)
Mo5 0.0122(6) 0.0097(5) 0.0224(8) 0.000 0.0086(5) 0.000
Cl6 0.068(5) 0.044(4) 0.078(6) 0.000 0.050(5) 0.000
Cl7 0.049(4) 0.058(4) 0.022(3) 0.013(3) 0.016(3) 0.033(3)
Cl8 0.0201(18) 0.0224(17) 0.021(2) 0.000 0.0089(15) 0.000
N9 0.011(4) 0.014(4) 0.022(5) -0.004(3) 0.008(4) 0.001(3)
N10 0.017(4) 0.018(4) 0.046(7) -0.009(4) 0.011(4) -0.006(3)
O11 0.050(11) 0.013(7) 0.097(16) 0.000 0.054(11) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Ba1 N9 75.4(3) . 6_565 ?
O11 Ba1 N9 75.4(3) . . ?
N9 Ba1 N9 80.3(3) 6_565 . ?
O11 Ba1 N10 130.9(2) . 8_455 ?
N9 Ba1 N10 150.2(3) 6_565 8_455 ?
N9 Ba1 N10 92.3(2) . 8_455 ?
O11 Ba1 N10 130.9(2) . 3_455 ?
N9 Ba1 N10 92.3(2) 6_565 3_455 ?
N9 Ba1 N10 150.2(3) . 3_455 ?
N10 Ba1 N10 79.8(3) 8_455 3_455 ?
O11 Ba1 N10 74.1(3) . 7_556 ?
N9 Ba1 N10 149.4(2) 6_565 7_556 ?
N9 Ba1 N10 94.1(2) . 7_556 ?
N10 Ba1 N10 59.3(4) 8_455 7_556 ?
N10 Ba1 N10 106.0(2) 3_455 7_556 ?
O11 Ba1 N10 74.1(3) . 4_556 ?
N9 Ba1 N10 94.1(2) 6_565 4_556 ?
N9 Ba1 N10 149.4(2) . 4_556 ?
N10 Ba1 N10 106.0(2) 8_455 4_556 ?
N10 Ba1 N10 59.3(4) 3_455 4_556 ?
N10 Ba1 N10 75.6(3) 7_556 4_556 ?
O11 Ba1 Cl8 142.5(3) . 5_666 ?
N9 Ba1 Cl8 76.12(18) 6_565 5_666 ?
N9 Ba1 Cl8 76.12(18) . 5_666 ?
N10 Ba1 Cl8 74.1(2) 8_455 5_666 ?
N10 Ba1 Cl8 74.1(2) 3_455 5_666 ?
N10 Ba1 Cl8 131.99(19) 7_556 5_666 ?
N10 Ba1 Cl8 131.99(19) 4_556 5_666 ?
O11 Ba1 Mo5 98.85(15) . 7_556 ?
N9 Ba1 Mo5 161.19(16) 6_565 7_556 ?
N9 Ba1 Mo5 80.94(16) . 7_556 ?
N10 Ba1 Mo5 32.06(19) 8_455 7_556 ?
N10 Ba1 Mo5 104.52(16) 3_455 7_556 ?
N10 Ba1 Mo5 32.02(18) 7_556 7_556 ?
N10 Ba1 Mo5 101.63(17) 4_556 7_556 ?
Cl8 Ba1 Mo5 100.27(3) 5_666 7_556 ?
O11 Ba1 Mo5 98.85(15) . 3_455 ?
N9 Ba1 Mo5 80.94(16) 6_565 3_455 ?
N9 Ba1 Mo5 161.19(16) . 3_455 ?
N10 Ba1 Mo5 104.52(16) 8_455 3_455 ?
N10 Ba1 Mo5 32.06(19) 3_455 3_455 ?
N10 Ba1 Mo5 101.63(17) 7_556 3_455 ?
N10 Ba1 Mo5 32.02(18) 4_556 3_455 ?
Cl8 Ba1 Mo5 100.27(3) 5_666 3_455 ?
Mo5 Ba1 Mo5 117.82(3) 7_556 3_455 ?
O11 Ba1 Ba1 107.3(3) . 5_566 ?
N9 Ba1 Ba1 139.82(16) 6_565 5_566 ?
N9 Ba1 Ba1 139.82(16) . 5_566 ?
N10 Ba1 Ba1 54.70(18) 8_455 5_566 ?
N10 Ba1 Ba1 54.70(18) 3_455 5_566 ?
N10 Ba1 Ba1 51.26(17) 7_556 5_566 ?
N10 Ba1 Ba1 51.26(17) 4_556 5_566 ?
Cl8 Ba1 Ba1 110.20(7) 5_666 5_566 ?
Mo5 Ba1 Ba1 58.910(14) 7_556 5_566 ?
Mo5 Ba1 Ba1 58.910(14) 3_455 5_566 ?
O11 Ba1 Ba4 49.145(18) . 6_565 ?
N9 Ba1 Ba4 47.92(17) 6_565 6_565 ?
N9 Ba1 Ba4 107.73(17) . 6_565 ?
N10 Ba1 Ba4 157.31(18) 8_455 6_565 ?
N10 Ba1 Ba4 87.32(18) 3_455 6_565 ?
N10 Ba1 Ba4 107.59(18) 7_556 6_565 ?
N10 Ba1 Ba4 51.38(17) 4_556 6_565 ?
Cl8 Ba1 Ba4 120.24(3) 5_666 6_565 ?
Mo5 Ba1 Ba4 139.49(3) 7_556 6_565 ?
Mo5 Ba1 Ba4 57.690(14) 3_455 6_565 ?
Ba1 Ba1 Ba4 102.63(2) 5_566 6_565 ?
O11 Ba2 N9 76.4(4) . . ?
O11 Ba2 N9 76.4(4) . 6_565 ?
N9 Ba2 N9 78.3(3) . 6_565 ?
O11 Ba2 N9 134.8(3) . 2_656 ?
N9 Ba2 N9 60.7(3) . 2_656 ?
N9 Ba2 N9 106.05(18) 6_565 2_656 ?
O11 Ba2 N9 134.8(3) . 5_666 ?
N9 Ba2 N9 106.05(19) . 5_666 ?
N9 Ba2 N9 60.7(3) 6_565 5_666 ?
N9 Ba2 N9 74.7(3) 2_656 5_666 ?
O11 Ba2 Cl8 133.4(5) . . ?
N9 Ba2 Cl8 134.27(15) . . ?
N9 Ba2 Cl8 134.27(15) 6_565 . ?
N9 Ba2 Cl8 77.48(16) 2_656 . ?
N9 Ba2 Cl8 77.48(16) 5_666 . ?
O11 Ba2 Mo5 102.0(2) . . ?
N9 Ba2 Mo5 32.88(14) . . ?
N9 Ba2 Mo5 104.12(17) 6_565 . ?
N9 Ba2 Mo5 32.83(14) 2_656 . ?
N9 Ba2 Mo5 101.63(16) 5_666 . ?
Cl8 Ba2 Mo5 101.40(4) . . ?
O11 Ba2 Mo5 102.0(2) . 5_666 ?
N9 Ba2 Mo5 104.12(17) . 5_666 ?
N9 Ba2 Mo5 32.88(15) 6_565 5_666 ?
N9 Ba2 Mo5 101.63(16) 2_656 5_666 ?
N9 Ba2 Mo5 32.83(14) 5_666 5_666 ?
Cl8 Ba2 Mo5 101.40(4) . 5_666 ?
Mo5 Ba2 Mo5 118.23(3) . 5_666 ?
O11 Ba2 Ba2 114.0(5) . 5_666 ?
N9 Ba2 Ba2 54.52(17) . 5_666 ?
N9 Ba2 Ba2 54.52(17) 6_565 5_666 ?
N9 Ba2 Ba2 51.52(16) 2_656 5_666 ?
N9 Ba2 Ba2 51.52(16) 5_666 5_666 ?
Cl8 Ba2 Ba2 112.64(8) . 5_666 ?
Mo5 Ba2 Ba2 59.113(17) . 5_666 ?
Mo5 Ba2 Ba2 59.113(17) 5_666 5_666 ?
O11 Ba2 Cl6 42.0(5) . . ?
N9 Ba2 Cl6 108.67(16) . . ?
N9 Ba2 Cl6 108.67(16) 6_565 . ?
N9 Ba2 Cl6 140.33(15) 2_656 . ?
N9 Ba2 Cl6 140.33(15) 5_666 . ?
Cl8 Ba2 Cl6 91.44(7) . . ?
Mo5 Ba2 Cl6 117.948(17) . . ?
Mo5 Ba2 Cl6 117.948(17) 5_666 . ?
Ba2 Ba2 Cl6 155.92(4) 5_666 . ?
O11 Ba2 Cl7 79.6(3) . 5_667 ?
N9 Ba2 Cl7 155.89(18) . 5_667 ?
N9 Ba2 Cl7 93.3(2) 6_565 5_667 ?
N9 Ba2 Cl7 143.16(18) 2_656 5_667 ?
N9 Ba2 Cl7 88.78(19) 5_666 5_667 ?
Cl8 Ba2 Cl7 66.75(11) . 5_667 ?
Mo5 Ba2 Cl7 162.40(10) . 5_667 ?
Mo5 Ba2 Cl7 77.98(11) 5_666 5_667 ?
Ba2 Ba2 Cl7 136.51(11) 5_666 5_667 ?
Cl6 Ba2 Cl7 52.31(11) . 5_667 ?
O11 Ba2 Cl7 79.6(3) . 2_657 ?
N9 Ba2 Cl7 93.3(2) . 2_657 ?
N9 Ba2 Cl7 155.89(18) 6_565 2_657 ?
N9 Ba2 Cl7 88.78(19) 2_656 2_657 ?
N9 Ba2 Cl7 143.16(18) 5_666 2_657 ?
Cl8 Ba2 Cl7 66.75(11) . 2_657 ?
Mo5 Ba2 Cl7 77.98(11) . 2_657 ?
Mo5 Ba2 Cl7 162.40(10) 5_666 2_657 ?
Ba2 Ba2 Cl7 136.51(11) 5_666 2_657 ?
Cl6 Ba2 Cl7 52.31(12) . 2_657 ?
Cl7 Ba2 Cl7 85.2(2) 5_667 2_657 ?
O11 Ba3 N10 82.5(4) . 7_556 ?
O11 Ba3 N10 82.5(4) . 4_556 ?
N10 Ba3 N10 86.0(4) 7_556 4_556 ?
O11 Ba3 Cl8 156.0(5) . 1_455 ?
N10 Ba3 Cl8 80.01(19) 7_556 1_455 ?
N10 Ba3 Cl8 80.01(19) 4_556 1_455 ?
O11 Ba3 Cl8 133.7(5) . 5_667 ?
N10 Ba3 Cl8 127.6(2) 7_556 5_667 ?
N10 Ba3 Cl8 127.6(2) 4_556 5_667 ?
Cl8 Ba3 Cl8 70.26(11) 1_455 5_667 ?
O11 Ba3 Cl7 79.8(3) . 6_565 ?
N10 Ba3 Cl7 161.6(2) 7_556 6_565 ?
N10 Ba3 Cl7 86.6(2) 4_556 6_565 ?
Cl8 Ba3 Cl7 115.28(14) 1_455 6_565 ?
Cl8 Ba3 Cl7 69.68(12) 5_667 6_565 ?
O11 Ba3 Cl7 79.8(3) . . ?
N10 Ba3 Cl7 86.6(2) 7_556 . ?
N10 Ba3 Cl7 161.6(2) 4_556 . ?
Cl8 Ba3 Cl7 115.28(14) 1_455 . ?
Cl8 Ba3 Cl7 69.68(12) 5_667 . ?
Cl7 Ba3 Cl7 95.2(3) 6_565 . ?
O11 Ba3 Cl6 42.7(5) . . ?
N10 Ba3 Cl6 113.09(18) 7_556 . ?
N10 Ba3 Cl6 113.09(18) 4_556 . ?
Cl8 Ba3 Cl6 161.28(8) 1_455 . ?
Cl8 Ba3 Cl6 91.02(7) 5_667 . ?
Cl7 Ba3 Cl6 55.11(14) 6_565 . ?
Cl7 Ba3 Cl6 55.11(14) . . ?
O11 Ba3 Cl7 98.83(14) . 7_557 ?
N10 Ba3 Cl7 60.7(2) 7_556 7_557 ?
N10 Ba3 Cl7 146.0(2) 4_556 7_557 ?
Cl8 Ba3 Cl7 86.82(11) 1_455 7_557 ?
Cl8 Ba3 Cl7 75.14(10) 5_667 7_557 ?
Cl7 Ba3 Cl7 127.22(6) 6_565 7_557 ?
Cl7 Ba3 Cl7 34.8(3) . 7_557 ?
Cl6 Ba3 Cl7 88.37(12) . 7_557 ?
O11 Ba3 Cl7 98.83(14) . 4_557 ?
N10 Ba3 Cl7 146.0(2) 7_556 4_557 ?
N10 Ba3 Cl7 60.7(2) 4_556 4_557 ?
Cl8 Ba3 Cl7 86.82(11) 1_455 4_557 ?
Cl8 Ba3 Cl7 75.14(10) 5_667 4_557 ?
Cl7 Ba3 Cl7 34.8(3) 6_565 4_557 ?
Cl7 Ba3 Cl7 127.22(6) . 4_557 ?
Cl6 Ba3 Cl7 88.37(12) . 4_557 ?
Cl7 Ba3 Cl7 150.0(2) 7_557 4_557 ?
O11 Ba3 Ba1 46.6(5) . . ?
N10 Ba3 Ba1 52.2(2) 7_556 . ?
N10 Ba3 Ba1 52.2(2) 4_556 . ?
Cl8 Ba3 Ba1 109.41(8) 1_455 . ?
Cl8 Ba3 Ba1 179.67(7) 5_667 . ?
Cl7 Ba3 Ba1 110.52(11) 6_565 . ?
Cl7 Ba3 Ba1 110.52(11) . . ?
Cl6 Ba3 Ba1 89.31(2) . . ?
Cl7 Ba3 Ba1 104.87(10) 7_557 . ?
Cl7 Ba3 Ba1 104.87(10) 4_557 . ?
O11 Ba3 Ba4 46.64(6) . 6_565 ?
N10 Ba3 Ba4 110.0(2) 7_556 6_565 ?
N10 Ba3 Ba4 50.01(18) 4_556 6_565 ?
Cl8 Ba3 Ba4 126.38(4) 1_455 6_565 ?
Cl8 Ba3 Ba4 122.37(4) 5_667 6_565 ?
Cl7 Ba3 Ba4 53.10(11) 6_565 6_565 ?
Cl7 Ba3 Ba4 117.76(14) . 6_565 ?
Cl6 Ba3 Ba4 63.418(16) . 6_565 ?
Cl7 Ba3 Ba4 145.13(10) 7_557 6_565 ?
Cl7 Ba3 Ba4 54.92(10) 4_557 6_565 ?
Ba1 Ba3 Ba4 57.797(17) . 6_565 ?
N9 Ba4 N9 74.3(2) . 7_556 ?
N9 Ba4 O11 74.3(4) . . ?
N9 Ba4 O11 123.4(4) 7_556 . ?
N9 Ba4 N10 63.4(2) . 2_656 ?
N9 Ba4 N10 90.4(2) 7_556 2_656 ?
O11 Ba4 N10 115.0(3) . 2_656 ?
N9 Ba4 N10 95.0(3) . 7_556 ?
N9 Ba4 N10 63.5(2) 7_556 7_556 ?
O11 Ba4 N10 73.7(4) . 7_556 ?
N10 Ba4 N10 150.7(4) 2_656 7_556 ?
N9 Ba4 Cl8 128.27(17) . 3_445 ?
N9 Ba4 Cl8 77.78(18) 7_556 3_445 ?
O11 Ba4 Cl8 155.0(4) . 3_445 ?
N10 Ba4 Cl8 74.36(18) 2_656 3_445 ?
N10 Ba4 Cl8 110.07(18) 7_556 3_445 ?
N9 Ba4 Cl7 149.9(2) . . ?
N9 Ba4 Cl7 128.6(2) 7_556 . ?
O11 Ba4 Cl7 76.2(4) . . ?
N10 Ba4 Cl7 126.5(2) 2_656 . ?
N10 Ba4 Cl7 82.2(2) 7_556 . ?
Cl8 Ba4 Cl7 79.88(14) 3_445 . ?
N9 Ba4 Cl7 96.00(19) . 2_657 ?
N9 Ba4 Cl7 150.53(19) 7_556 2_657 ?
O11 Ba4 Cl7 78.4(4) . 2_657 ?
N10 Ba4 Cl7 60.9(2) 2_656 2_657 ?
N10 Ba4 Cl7 145.9(2) 7_556 2_657 ?
Cl8 Ba4 Cl7 87.69(14) 3_445 2_657 ?
Cl7 Ba4 Cl7 72.23(19) . 2_657 ?
N9 Ba4 Cl7 155.70(19) . 7_557 ?
N9 Ba4 Cl7 92.8(2) 7_556 7_557 ?
O11 Ba4 Cl7 97.2(4) . 7_557 ?
N10 Ba4 Cl7 138.7(2) 2_656 7_557 ?
N10 Ba4 Cl7 60.7(2) 7_556 7_557 ?
Cl8 Ba4 Cl7 66.18(12) 3_445 7_557 ?
Cl7 Ba4 Cl7 35.8(3) . 7_557 ?
Cl7 Ba4 Cl7 104.66(19) 2_657 7_557 ?
N9 Ba4 Mo5 80.75(16) . 7_556 ?
N9 Ba4 Mo5 31.91(15) 7_556 7_556 ?
O11 Ba4 Mo5 97.2(4) . 7_556 ?
N10 Ba4 Mo5 120.1(2) 2_656 7_556 ?
N10 Ba4 Mo5 31.93(18) 7_556 7_556 ?
Cl8 Ba4 Mo5 97.17(7) 3_445 7_556 ?
Cl7 Ba4 Mo5 108.85(13) . 7_556 ?
Cl7 Ba4 Mo5 175.12(12) 2_657 7_556 ?
Cl7 Ba4 Mo5 77.74(12) 7_557 7_556 ?
N9 Ba4 Mo5 31.64(15) . . ?
N9 Ba4 Mo5 80.32(15) 7_556 . ?
O11 Ba4 Mo5 95.7(3) . . ?
N10 Ba4 Mo5 31.72(18) 2_656 . ?
N10 Ba4 Mo5 124.0(2) 7_556 . ?
Cl8 Ba4 Mo5 101.52(6) 3_445 . ?
Cl7 Ba4 Mo5 149.76(14) . . ?
Cl7 Ba4 Mo5 77.63(10) 2_657 . ?
Cl7 Ba4 Mo5 167.12(12) 7_557 . ?
Mo5 Ba4 Mo5 100.98(2) 7_556 . ?
N9 Ba4 Ba1 48.00(15) . . ?
N9 Ba4 Ba1 76.61(17) 7_556 . ?
O11 Ba4 Ba1 47.5(4) . . ?
N10 Ba4 Ba1 111.23(18) 2_656 . ?
N10 Ba4 Ba1 52.35(19) 7_556 . ?
Cl8 Ba4 Ba1 153.77(7) 3_445 . ?
Cl7 Ba4 Ba1 112.40(11) . . ?
Cl7 Ba4 Ba1 117.77(12) 2_657 . ?
Cl7 Ba4 Ba1 109.57(10) 7_557 . ?
Mo5 Ba4 Ba1 57.36(2) 7_556 . ?
Mo5 Ba4 Ba1 79.61(2) . . ?
N10 Mo5 N10 106.1(6) . 2_656 ?
N10 Mo5 N9 111.2(4) . 2_656 ?
N10 Mo5 N9 111.7(4) 2_656 2_656 ?
N10 Mo5 N9 111.7(4) . . ?
N10 Mo5 N9 111.2(4) 2_656 . ?
N9 Mo5 N9 105.1(5) 2_656 . ?
N10 Mo5 Ba2 157.7(3) . . ?
N10 Mo5 Ba2 96.1(3) 2_656 . ?
N9 Mo5 Ba2 60.3(3) 2_656 . ?
N9 Mo5 Ba2 56.8(2) . . ?
N10 Mo5 Ba2 96.1(3) . 5_666 ?
N10 Mo5 Ba2 157.7(3) 2_656 5_666 ?
N9 Mo5 Ba2 56.8(2) 2_656 5_666 ?
N9 Mo5 Ba2 60.3(3) . 5_666 ?
Ba2 Mo5 Ba2 61.77(3) . 5_666 ?
N10 Mo5 Ba1 61.1(3) . 7_556 ?
N10 Mo5 Ba1 56.9(3) 2_656 7_556 ?
N9 Mo5 Ba1 158.4(2) 2_656 7_556 ?
N9 Mo5 Ba1 96.4(2) . 7_556 ?
Ba2 Mo5 Ba1 134.393(19) . 7_556 ?
Ba2 Mo5 Ba1 140.375(19) 5_666 7_556 ?
N10 Mo5 Ba1 56.9(3) . 3_545 ?
N10 Mo5 Ba1 61.1(3) 2_656 3_545 ?
N9 Mo5 Ba1 96.4(2) 2_656 3_545 ?
N9 Mo5 Ba1 158.4(2) . 3_545 ?
Ba2 Mo5 Ba1 140.375(19) . 3_545 ?
Ba2 Mo5 Ba1 134.393(19) 5_666 3_545 ?
Ba1 Mo5 Ba1 62.18(3) 7_556 3_545 ?
N10 Mo5 Ba4 59.5(3) . 7_556 ?
N10 Mo5 Ba4 117.1(3) 2_656 7_556 ?
N9 Mo5 Ba4 130.9(3) 2_656 7_556 ?
N9 Mo5 Ba4 52.9(3) . 7_556 ?
Ba2 Mo5 Ba4 108.79(3) . 7_556 ?
Ba2 Mo5 Ba4 75.62(2) 5_666 7_556 ?
Ba1 Mo5 Ba4 64.947(19) 7_556 7_556 ?
Ba1 Mo5 Ba4 110.48(3) 3_545 7_556 ?
N10 Mo5 Ba4 117.1(3) . 8 ?
N10 Mo5 Ba4 59.5(3) 2_656 8 ?
N9 Mo5 Ba4 52.9(3) 2_656 8 ?
N9 Mo5 Ba4 130.9(3) . 8 ?
Ba2 Mo5 Ba4 75.62(2) . 8 ?
Ba2 Mo5 Ba4 108.79(3) 5_666 8 ?
Ba1 Mo5 Ba4 110.48(3) 7_556 8 ?
Ba1 Mo5 Ba4 64.947(19) 3_545 8 ?
Ba4 Mo5 Ba4 175.08(4) 7_556 8 ?
N10 Mo5 Ba4 59.0(3) . 2_656 ?
N10 Mo5 Ba4 123.4(3) 2_656 2_656 ?
N9 Mo5 Ba4 52.2(3) 2_656 2_656 ?
N9 Mo5 Ba4 125.3(3) . 2_656 ?
Ba2 Mo5 Ba4 109.83(3) . 2_656 ?
Ba2 Mo5 Ba4 67.15(2) 5_666 2_656 ?
Ba1 Mo5 Ba4 115.73(3) 7_556 2_656 ?
Ba1 Mo5 Ba4 67.348(18) 3_545 2_656 ?
Ba4 Mo5 Ba4 101.12(2) 7_556 2_656 ?
Ba4 Mo5 Ba4 79.02(2) 8 2_656 ?
N10 Mo5 Ba4 123.4(3) . . ?
N10 Mo5 Ba4 59.0(3) 2_656 . ?
N9 Mo5 Ba4 125.3(3) 2_656 . ?
N9 Mo5 Ba4 52.2(3) . . ?
Ba2 Mo5 Ba4 67.15(2) . . ?
Ba2 Mo5 Ba4 109.83(3) 5_666 . ?
Ba1 Mo5 Ba4 67.348(18) 7_556 . ?
Ba1 Mo5 Ba4 115.73(3) 3_545 . ?
Ba4 Mo5 Ba4 79.02(2) 7_556 . ?
Ba4 Mo5 Ba4 101.12(2) 8 . ?
Ba4 Mo5 Ba4 176.73(4) 2_656 . ?
Ba3 Cl6 Ba3 180.0 5_667 . ?
Ba3 Cl6 Ba2 82.92(2) 5_667 . ?
Ba3 Cl6 Ba2 97.08(2) . . ?
Ba3 Cl6 Ba2 97.08(2) 5_667 5_667 ?
Ba3 Cl6 Ba2 82.92(2) . 5_667 ?
Ba2 Cl6 Ba2 180.0 . 5_667 ?
Cl7 Cl7 Ba3 82.6(3) 7_557 . ?
Cl7 Cl7 Ba4 78.1(4) 7_557 . ?
Ba3 Cl7 Ba4 73.97(14) . . ?
Cl7 Cl7 Ba4 140.3(4) 7_557 2_657 ?
Ba3 Cl7 Ba4 137.0(3) . 2_657 ?
Ba4 Cl7 Ba4 105.84(17) . 2_657 ?
Cl7 Cl7 Ba4 66.0(3) 7_557 7_557 ?
Ba3 Cl7 Ba4 100.39(15) . 7_557 ?
Ba4 Cl7 Ba4 144.2(3) . 7_557 ?
Ba4 Cl7 Ba4 101.85(17) 2_657 7_557 ?
Cl7 Cl7 Ba2 135.2(4) 7_557 5_667 ?
Ba3 Cl7 Ba2 85.71(16) . 5_667 ?
Ba4 Cl7 Ba2 138.7(2) . 5_667 ?
Ba4 Cl7 Ba2 66.09(14) 2_657 5_667 ?
Ba4 Cl7 Ba2 73.94(13) 7_557 5_667 ?
Cl7 Cl7 Ba3 62.7(3) 7_557 7_557 ?
Ba3 Cl7 Ba3 145.2(3) . 7_557 ?
Ba4 Cl7 Ba3 97.40(18) . 7_557 ?
Ba4 Cl7 Ba3 77.70(12) 2_657 7_557 ?
Ba4 Cl7 Ba3 66.72(13) 7_557 7_557 ?
Ba2 Cl7 Ba3 118.38(18) 5_667 7_557 ?
Ba2 Cl8 Ba3 155.64(14) . 1_655 ?
Ba2 Cl8 Ba3 94.62(9) . 5_667 ?
Ba3 Cl8 Ba3 109.74(11) 1_655 5_667 ?
Ba2 Cl8 Ba4 83.59(7) . 8 ?
Ba3 Cl8 Ba4 88.96(6) 1_655 8 ?
Ba3 Cl8 Ba4 107.39(6) 5_667 8 ?
Ba2 Cl8 Ba4 83.59(7) . 3 ?
Ba3 Cl8 Ba4 88.96(6) 1_655 3 ?
Ba3 Cl8 Ba4 107.39(6) 5_667 3 ?
Ba4 Cl8 Ba4 143.70(13) 8 3 ?
Ba2 Cl8 Ba1 79.90(9) . 5_666 ?
Ba3 Cl8 Ba1 75.74(8) 1_655 5_666 ?
Ba3 Cl8 Ba1 174.52(12) 5_667 5_666 ?
Ba4 Cl8 Ba1 72.19(6) 8 5_666 ?
Ba4 Cl8 Ba1 72.19(6) 3 5_666 ?
Mo5 N9 Ba4 96.1(3) . . ?
Mo5 N9 Ba1 176.9(4) . . ?
Ba4 N9 Ba1 84.1(2) . . ?
Mo5 N9 Ba4 95.2(3) . 7_556 ?
Ba4 N9 Ba4 105.7(2) . 7_556 ?
Ba1 N9 Ba4 87.8(2) . 7_556 ?
Mo5 N9 Ba2 90.4(3) . . ?
Ba4 N9 Ba2 85.4(2) . . ?
Ba1 N9 Ba2 86.5(2) . . ?
Ba4 N9 Ba2 166.9(3) 7_556 . ?
Mo5 N9 Ba2 86.9(3) . 5_666 ?
Ba4 N9 Ba2 159.2(3) . 5_666 ?
Ba1 N9 Ba2 91.9(2) . 5_666 ?
Ba4 N9 Ba2 94.4(3) 7_556 5_666 ?
Ba2 N9 Ba2 73.95(18) . 5_666 ?
Mo5 N10 Ba3 168.9(5) . 7_556 ?
Mo5 N10 Ba1 91.0(4) . 3_545 ?
Ba3 N10 Ba1 89.2(3) 7_556 3_545 ?
Mo5 N10 Ba4 89.3(3) . 2_656 ?
Ba3 N10 Ba4 101.7(3) 7_556 2_656 ?
Ba1 N10 Ba4 81.7(2) 3_545 2_656 ?
Mo5 N10 Ba4 88.6(3) . 7_556 ?
Ba3 N10 Ba4 85.8(2) 7_556 7_556 ?
Ba1 N10 Ba4 150.3(4) 3_545 7_556 ?
Ba4 N10 Ba4 128.0(3) 2_656 7_556 ?
Mo5 N10 Ba1 86.9(4) . 7_556 ?
Ba3 N10 Ba1 82.5(2) 7_556 7_556 ?
Ba1 N10 Ba1 74.0(2) 3_545 7_556 ?
Ba4 N10 Ba1 155.4(3) 2_656 7_556 ?
Ba4 N10 Ba1 76.3(2) 7_556 7_556 ?
Ba3 O11 Ba2 178.2(9) . . ?
Ba3 O11 Ba1 90.7(5) . . ?
Ba2 O11 Ba1 91.0(6) . . ?
Ba3 O11 Ba4 91.9(3) . . ?
Ba2 O11 Ba4 88.3(3) . . ?
Ba1 O11 Ba4 83.3(4) . . ?
Ba3 O11 Ba4 91.9(3) . 6_565 ?
Ba2 O11 Ba4 88.3(3) . 6_565 ?
Ba1 O11 Ba4 83.3(4) . 6_565 ?
Ba4 O11 Ba4 166.2(8) . 6_565 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O11 2.78(2) . ?
Ba1 N9 2.802(7) 6_565 ?
Ba1 N9 2.802(7) . ?
Ba1 N10 2.920(9) 8_455 ?
Ba1 N10 2.920(9) 3_455 ?
Ba1 N10 3.056(10) 7_556 ?
Ba1 N10 3.056(10) 4_556 ?
Ba1 Cl8 3.345(4) 5_666 ?
Ba1 Mo5 3.4856(10) 7_556 ?
Ba1 Mo5 3.4856(10) 3_455 ?
Ba1 Ba1 3.5998(15) 5_566 ?
Ba1 Ba4 3.7497(9) 6_565 ?
Ba2 O11 2.654(15) . ?
Ba2 N9 2.861(8) . ?
Ba2 N9 2.861(8) 6_565 ?
Ba2 N9 2.975(8) 2_656 ?
Ba2 N9 2.975(8) 5_666 ?
Ba2 Cl8 3.116(4) . ?
Ba2 Mo5 3.4202(11) . ?
Ba2 Mo5 3.4202(11) 5_666 ?
Ba2 Ba2 3.511(2) 5_666 ?
Ba2 Cl6 3.5288(10) . ?
Ba2 Cl7 3.555(8) 5_667 ?
Ba2 Cl7 3.555(8) 2_657 ?
Ba3 O11 2.598(15) . ?
Ba3 N10 2.745(9) 7_556 ?
Ba3 N10 2.745(9) 4_556 ?
Ba3 Cl8 3.131(4) 1_455 ?
Ba3 Cl8 3.196(4) 5_667 ?
Ba3 Cl7 3.259(6) 6_565 ?
Ba3 Cl7 3.259(6) . ?
Ba3 Cl6 3.4788(10) . ?
Ba3 Cl7 3.638(7) 7_557 ?
Ba3 Cl7 3.638(7) 4_557 ?
Ba3 Ba4 3.9254(9) 6_565 ?
Ba4 N9 2.798(8) . ?
Ba4 N9 2.802(8) 7_556 ?
Ba4 O11 2.855(3) . ?
Ba4 N10 3.015(9) 2_656 ?
Ba4 N10 3.016(9) 7_556 ?
Ba4 Cl8 3.2470(14) 3_445 ?
Ba4 Cl7 3.266(7) . ?
Ba4 Cl7 3.484(7) 2_657 ?
Ba4 Cl7 3.497(7) 7_557 ?
Ba4 Mo5 3.4983(7) 7_556 ?
Ba4 Mo5 3.5193(7) . ?
Mo5 N10 1.851(10) . ?
Mo5 N10 1.851(10) 2_656 ?
Mo5 N9 1.857(7) 2_656 ?
Mo5 N9 1.857(7) . ?
Mo5 Ba2 3.4202(11) 5_666 ?
Mo5 Ba1 3.4856(10) 7_556 ?
Mo5 Ba1 3.4856(10) 3_545 ?
Mo5 Ba4 3.4983(7) 7_556 ?
Mo5 Ba4 3.4983(7) 8 ?
Mo5 Ba4 3.5193(7) 2_656 ?
Cl6 Ba3 3.4788(10) 5_667 ?
Cl6 Ba2 3.5288(10) 5_667 ?
Cl7 Cl7 2.093(17) 7_557 ?
Cl7 Ba4 3.484(7) 2_657 ?
Cl7 Ba4 3.497(6) 7_557 ?
Cl7 Ba2 3.555(8) 5_667 ?
Cl7 Ba3 3.638(7) 7_557 ?
Cl8 Ba3 3.131(3) 1_655 ?
Cl8 Ba3 3.196(4) 5_667 ?
Cl8 Ba4 3.2470(14) 8 ?
Cl8 Ba4 3.2470(14) 3 ?
Cl8 Ba1 3.345(4) 5_666 ?
N9 Ba4 2.802(8) 7_556 ?
N9 Ba2 2.975(8) 5_666 ?
N10 Ba3 2.745(9) 7_556 ?
N10 Ba1 2.920(9) 3_545 ?
N10 Ba4 3.015(9) 2_656 ?
N10 Ba4 3.016(9) 7_556 ?
N10 Ba1 3.056(10) 7_556 ?
O11 Ba4 2.855(3) 6_565 ?
|
1100054.cif | #------------------------------------------------------------------------------
#$Date: 2017-07-04 17:47:52 +0300 (Tue, 04 Jul 2017) $
#$Revision: 198385 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100054.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100054
loop_
_publ_author_name
'Zhang, S'
'Wu, X'
'Chen, X'
'He, M'
'Cao, Y'
Song,Y
Ni,D
_publ_section_title
;
A structural study of BaTi(BO~3~)~2~
;
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 783
_journal_page_last 788
_journal_paper_doi 10.1016/S0025-5408(03)00073-4
_journal_volume 38
_journal_year 2003
_chemical_formula_structural 'Ba Ti B2 O6'
_chemical_formula_sum 'B2 Ba O6 Ti'
_chemical_name_systematic
;
Barium Titanium Boron Oxide (1/1/2/6)
;
_space_group_crystal_system trigonal
_space_group_IT_number 148
_space_group_name_Hall '-R 3'
_space_group_name_H-M_alt 'R -3 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.0205(2)
_cell_length_b 5.0205(2)
_cell_length_c 16.3844(1)
_cell_volume 357.641(1)
_refine_ls_R_factor_all 0.09
_cod_depositor_comments
;
Adding the '_space_group_symop_id' data item.
Antanas Vaitkus,
2017-07-04
Changing the space group from '-P 3' to '-R 3' after consulting the original
publication. All related space group information was changed accordingly.
Antanas Vaitkus,
2017-07-04
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'R -3'
_cod_database_code 1100054
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -x+2/3,-y+1/3,-z+1/3
11 y+2/3,-x+y+1/3,-z+1/3
12 x-y+2/3,x+1/3,-z+1/3
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -x+1/3,-y+2/3,-z+2/3
17 y+1/3,-x+y+2/3,-z+2/3
18 x-y+1/3,x+2/3,-z+2/3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba Ba2+ 3 a 0.0000 0.0000 0.0000 1. 0 d
Ti Ti4+ 3 b 0.0000 0.0000 0.5 1. 0 d
B B3+ 6 c 0.0000 0.0000 -0.2342(5) 1. 0 d
O O2- 18 f 0.3132(3) 0.1271(2) -0.2365(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ti4+ 4.000
B3+ 3.000
O2- -2.000
|
1100055.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100055.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100055
loop_
_publ_author_name
'Zhang, Y'
'Liang, J'
'Chen, X'
'He, M'
'Xu, T'
_publ_section_title
;
A structural study of Ca~3~La~3~(BO~3~)~5~
;
_journal_name_full 'Journal of Alloys and Compounds'
_journal_page_first 96
_journal_page_last 99
_journal_paper_doi 10.1016/S0925-8388(01)01405-0
_journal_volume 327
_journal_year 2001
_chemical_formula_structural 'Ca3 La3 B5 O15'
_chemical_formula_sum 'B5 Ca3 La3 O15'
_chemical_name_systematic
;
Calcium Lanthanum Boron Oxide (3/3/5/15)
;
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 10.5319(3)
_cell_length_b 10.5319(3)
_cell_length_c 6.4077(1)
_cell_volume 615.53
_refine_ls_R_factor_all 0.08
_cod_database_code 1100055
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,1/2+z
y,-x+y,1/2+z
x-y,x,1/2+z
-y,-x,z
-x+y,y,z
x,x-y,z
y,x,1/2+z
x-y,-y,1/2+z
-x,-x+y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
B1 B3+ 2 a 0. 0. 0.7520(4) 1. 0 d
B2 B3+ 2 b 0.3333 0.6667 0.3933(6) 1. 0 d
B3 B3+ 6 c 0.8033(6) -0.8033(6) 0.4614(8) 1. 0 d
Ca1 Ca2+ 6 c 0.5271(1) -0.5271(1) 0.2366(5) 1. 0 d
La1 La3+ 6 c 0.8440(1) -0.8440(1) -0.0826(2) 1. 0 d
O1 O2- 12 d 0.3738(4) 0.0668(4) 0.5516(9) 1. 0 d
O2 O2- 6 c 0.9269(2) -0.9269(3) 0.2566(4) 1. 0 d
O3 O2- 6 c 0.4087(2) -0.4087(2) 0.3993(9) 1. 0 d
O4 O2- 6 c 0.7750(3) -0.7750(3) -0.2691(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
B3+ 3.000
Ca2+ 2.000
La3+ 3.000
O2- -2.000
|
1100056.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100056.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100056
loop_
_publ_author_name
'Yang, Z'
'Liang, J'
'Chen, X'
'Xu, T'
'Xu, Y'
_publ_section_title
;
Synthesis and crystal structure of a new compound CaGaBO~4~
;
_journal_name_full 'Journal of Alloys and Compounds'
_journal_page_first 215
_journal_page_last 219
_journal_paper_doi 10.1016/S0925-8388(01)01416-5
_journal_volume 327
_journal_year 2001
_chemical_formula_structural 'Ca Ga B O4'
_chemical_formula_sum 'B Ca Ga O4'
_chemical_name_systematic
;
Calcium Gallium Boron Oxide (1/1/1/4)
;
_space_group_IT_number 37
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 37
_symmetry_space_group_name_Hall 'C 2 -2c'
_symmetry_space_group_name_H-M 'C c c 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 15.473(1)
_cell_length_b 8.2940(8)
_cell_length_c 5.8392(6)
_cell_volume 749.3
_refine_ls_R_factor_all 0.10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'C cc2'
_cod_database_code 1100056
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,1/2+z
-x,y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
B B3+ 8 d 0.405 0.728 0.357 1. 0 c
Ca Ca2+ 8 d 0.4110(2) 0.8560(5) -0.102(2) 1. 0 d
Ga Ga3+ 8 d 0.2949(1) 0.4869(4) 0.141(2) 1. 0 d
O1 O2- 8 d 0.2365(7) 0.4666(14) 0.398(6) 1. 0 d
O2 O2- 8 d 0.4412(7) 0.8743(13) 0.318(3) 1. 0 d
O3 O2- 8 d 0.3685(11) 0.6733(16) 0.155(3) 1. 0 d
O4 O2- 8 d 0.3753(12) 0.6933(19) 0.567(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
B3+ 3.000
Ca2+ 2.000
Ga3+ 3.000
O2- -2.000
_cod_duplicate_entry 1100046
|
1100057.cif | #------------------------------------------------------------------------------
#$Date: 2018-08-07 20:35:21 +0300 (Tue, 07 Aug 2018) $
#$Revision: 209452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100057.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100057
loop_
_publ_author_name
'Brandon, J. K.'
'Brizard, R. Y.'
'Chieh, P. C.'
'McMillan, R. K.'
'Pearson, W. B.'
_publ_section_title
;
New refinements of the \g brass type structures Cu~5~Zn~8~, Cu~5~Cd~8~
and Fe~3~Zn~10~
;
_journal_issue 6
_journal_name_full 'Acta Crystallographica Section B'
_journal_page_first 1412
_journal_page_last 1417
_journal_paper_doi 10.1107/S0567740874004997
_journal_volume 30
_journal_year 1974
_chemical_formula_sum 'Cu5 Zn8'
_chemical_name_structure_type Cu5Zn8
_space_group_IT_number 217
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 217
_symmetry_space_group_name_Hall 'I -4 2 3'
_symmetry_space_group_name_H-M 'I -4 3 m'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 8.878
_cell_length_b 8.878
_cell_length_c 8.878
_cell_volume 699.75
_cod_depositor_comments
;
Replacing the _atom_type_symbol data name with the _atom_site_type_symbol
data name in the ATOM_SITE loop.
Antanas Vaitkus,
2018-08-07
;
_cod_database_code 1100057
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,-z
x,-y,-z
z,x,y
z,-x,-y
-z,-x,y
-z,x,-y
y,z,x
-y,z,-x
y,-z,-x
-y,-z,x
y,x,z
-y,-x,z
y,-x,-z
-y,x,-z
x,z,y
-x,z,-y
-x,-z,y
x,-z,-y
z,y,x
z,-y,-x
-z,y,-x
-z,-y,x
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,-z+1/2
z+1/2,x+1/2,y+1/2
z+1/2,-x+1/2,-y+1/2
-z+1/2,-x+1/2,y+1/2
-z+1/2,x+1/2,-y+1/2
y+1/2,z+1/2,x+1/2
-y+1/2,z+1/2,-x+1/2
y+1/2,-z+1/2,-x+1/2
-y+1/2,-z+1/2,x+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,-x+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
x+1/2,z+1/2,y+1/2
-x+1/2,z+1/2,-y+1/2
-x+1/2,-z+1/2,y+1/2
x+1/2,-z+1/2,-y+1/2
z+1/2,y+1/2,x+1/2
z+1/2,-y+1/2,-x+1/2
-z+1/2,y+1/2,-x+1/2
-z+1/2,-y+1/2,x+1/2
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
Cu1 8 c -0.1720 -0.1720 -0.1720 1.0000 Cu
Cu2 12 e 0.3558 0.0000 0.0000 1.0000 Cu
Zn1 8 c 0.1089 0.1089 0.1089 1.0000 Zn
Zn2 24 g 0.3128 0.3128 0.0366 1.0000 Zn
|
1100058.cif | #------------------------------------------------------------------------------
#$Date: 2018-08-07 20:35:21 +0300 (Tue, 07 Aug 2018) $
#$Revision: 209452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100058.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
# Crystal Data
data_1100058
loop_
_publ_author_name
'Bradley, A. J.'
'Gregory, C. H.'
_publ_section_title
;
A comparison of the crystal structures of Cu~5~Zn~8~ and Cu~5~Cd~8~
;
_journal_coden_ASTM PHMAA4
_journal_issue 75
_journal_name_full
;
The London, Edinburgh, and Dublin Philosophical Magazine and
Journal of Science: Series 7
;
_journal_page_first 143
_journal_page_last 162
_journal_paper_doi 10.1080/14786443109461789
_journal_volume 12
_journal_year 1931
_chemical_formula_sum 'Cu5 Zn8'
_chemical_name_structure_type Cu5Zn8
_space_group_IT_number 217
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 217
_symmetry_space_group_name_Hall 'I -4 2 3'
_symmetry_space_group_name_H-M 'I -4 3 m'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 8.8500
_cell_length_b 8.8500
_cell_length_c 8.8500
_cell_volume 693.15
_cod_depositor_comments
;
Replacing the _atom_type_symbol data name with the _atom_site_type_symbol
data name in the ATOM_SITE loop.
Antanas Vaitkus,
2018-08-07
;
_cod_database_code 1100058
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,-z
x,-y,-z
z,x,y
z,-x,-y
-z,-x,y
-z,x,-y
y,z,x
-y,z,-x
y,-z,-x
-y,-z,x
y,x,z
-y,-x,z
y,-x,-z
-y,x,-z
x,z,y
-x,z,-y
-x,-z,y
x,-z,-y
z,y,x
z,-y,-x
-z,y,-x
-z,-y,x
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,-z+1/2
z+1/2,x+1/2,y+1/2
z+1/2,-x+1/2,-y+1/2
-z+1/2,-x+1/2,y+1/2
-z+1/2,x+1/2,-y+1/2
y+1/2,z+1/2,x+1/2
-y+1/2,z+1/2,-x+1/2
y+1/2,-z+1/2,-x+1/2
-y+1/2,-z+1/2,x+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,-x+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
x+1/2,z+1/2,y+1/2
-x+1/2,z+1/2,-y+1/2
-x+1/2,-z+1/2,y+1/2
x+1/2,-z+1/2,-y+1/2
z+1/2,y+1/2,x+1/2
z+1/2,-y+1/2,-x+1/2
-z+1/2,y+1/2,-x+1/2
-z+1/2,-y+1/2,x+1/2
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
Cu1 8 c 0.8280 0.8280 0.8280 1.0000 Cu
Cu2 12 e 0.3550 0.0000 0.0000 1.0000 Cu
Zn1 8 c 0.1100 0.1100 0.1100 1.0000 Zn
Zn2 24 g 0.3130 0.3130 0.0360 1.0000 Zn
|
1100059.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100059.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100059
loop_
_publ_author_name
'Brandon, J. K.'
'Brizard, R. Y.'
'Chieh, P. C.'
'McMillan, R. K.'
'Pearson, W. B.'
_publ_section_title
;
New refinements of the \g brass type structures Cu~5~Zn~8~, Cu~5~Cd~8~
and Fe~3~Zn~10~
;
_journal_issue 6
_journal_name_full 'Acta Crystallographica Section B'
_journal_page_first 1412
_journal_page_last 1417
_journal_paper_doi 10.1107/S0567740874004997
_journal_volume 30
_journal_year 1974
_chemical_formula_sum 'Cu5 Zn8'
_chemical_name_structure_type Cu5Zn8
_space_group_IT_number 217
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 217
_symmetry_space_group_name_Hall 'I -4 2 3'
_symmetry_space_group_name_H-M 'I -4 3 m'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 8.878
_cell_length_b 8.878
_cell_length_c 8.878
_cell_volume 699.75
_cod_depositor_comments
;
Replacing the _atom_type_symbol data name with the _atom_site_type_symbol
data name in the ATOM_SITE loop.
Antanas Vaitkus,
2018-08-07
;
_cod_database_code 1100059
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,-z
x,-y,-z
z,x,y
z,-x,-y
-z,-x,y
-z,x,-y
y,z,x
-y,z,-x
y,-z,-x
-y,-z,x
y,x,z
-y,-x,z
y,-x,-z
-y,x,-z
x,z,y
-x,z,-y
-x,-z,y
x,-z,-y
z,y,x
z,-y,-x
-z,y,-x
-z,-y,x
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,-z+1/2
z+1/2,x+1/2,y+1/2
z+1/2,-x+1/2,-y+1/2
-z+1/2,-x+1/2,y+1/2
-z+1/2,x+1/2,-y+1/2
y+1/2,z+1/2,x+1/2
-y+1/2,z+1/2,-x+1/2
y+1/2,-z+1/2,-x+1/2
-y+1/2,-z+1/2,x+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,-x+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
x+1/2,z+1/2,y+1/2
-x+1/2,z+1/2,-y+1/2
-x+1/2,-z+1/2,y+1/2
x+1/2,-z+1/2,-y+1/2
z+1/2,y+1/2,x+1/2
z+1/2,-y+1/2,-x+1/2
-z+1/2,y+1/2,-x+1/2
-z+1/2,-y+1/2,x+1/2
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
Zn1 8 c 0.1089 0.1089 0.1089 1.0000 Zn
Cu1 8 c -0.1720 -0.1720 -0.1720 1.0000 Cu
Cu2 12 e 0.3558 0.0000 0.0000 1.0000 Cu
Zn2 24 g 0.3128 0.3128 0.0366 1.0000 Zn
_cod_duplicate_entry 1100057
|
1100060.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100060.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100060
loop_
_publ_author_name
'He, M'
'Chen, X'
'Gramlich, V'
'Baerlocher, Ch'
'Zhou, T'
'Hu, B'
_publ_section_title
;
Synthesis,structure, and thermal stability of Li~3~AlB~2~O~6~
;
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 369
_journal_page_last 376
_journal_paper_doi 10.1006/jssc.2001.9364
_journal_volume 163
_journal_year 2002
_chemical_formula_structural 'Li3 Al B2 O6'
_chemical_formula_sum 'Al B2 Li3 O6'
_chemical_name_systematic
;
Lithium Aluminium Boron Oxide (3/1/2/6)
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 74.46(18)
_cell_angle_beta 89.44(17)
_cell_angle_gamma 89.52(18)
_cell_formula_units_Z 2
_cell_length_a 4.876(8)
_cell_length_b 6.191(16)
_cell_length_c 7.910(20)
_cell_volume 230.0(9)
_refine_ls_R_factor_all 0.07
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1100060
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al Al3+ 2 a 0.1506(5) 0.5504(4) -0.7279(3) 1. 0 d
B1 B3+ 2 a -0.161(2) 0.822(1) -0.569(1) 1. 0 d
B2 B3+ 2 a 0.667(2) 0.672(1) -0.910(1) 1. 0 d
O1 O2- 2 a 0.1131(8) 0.7567(7) -0.6043(5) 1. 0 d
O2 O2- 2 a -0.2896(7) 0.9963(6) -0.6838(5) 1. 0 d
O3 O2- 2 a -0.2766(7) 0.6988(6) -0.4084(5) 1. 0 d
O4 O2- 2 a 0.3818(8) 0.6669(6) -0.8933(5) 1. 0 d
O5 O2- 2 a 0.8141(8) 0.5089(7) -0.7856(5) 1. 0 d
O6 O2- 2 a 0.7881(8) 0.8401(6) -0.0350(5) 1. 0 d
Li1 Li1+ 2 a -0.347(2) 0.264(2) -0.597(2) 1. 0 d
Li2 Li1+ 2 a -0.167(2) 0.117(2) -0.932(1) 1. 0 d
Li3 Li1+ 2 a 0.680(2) 0.954(2) -0.255(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
B3+ 3.000
Li1+ 1.000
O2- -2.000
|
1100061.cif | #------------------------------------------------------------------------------
#$Date: 2017-01-11 16:30:12 +0200 (Wed, 11 Jan 2017) $
#$Revision: 190400 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100061.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100061
loop_
_publ_author_name
'He, M.'
'Li, H.'
'Chen, X.-L.'
'Xu, Y.-P.'
'Xu, T.'
_publ_section_title
;
Li~2~AlB~5~O~10~
;
_journal_issue 9
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 1010
_journal_page_last 1011
_journal_paper_doi 10.1107/S0108270101006205
_journal_volume 57
_journal_year 2001
_chemical_formula_structural 'Li2 Al B5 O10'
_chemical_formula_sum 'Al B5 Li2 O10'
_chemical_name_systematic 'Lithium Aluminum Boron Oxide (2/1/5/10)'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 90.7020(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.0402(4)
_cell_length_b 14.9404(8)
_cell_length_c 7.0433(4)
_cell_volume 740.78(7)
_refine_ls_R_factor_all 0.034
_cod_duplicate_entry 2012178
_cod_depositor_comments
;
Changing the _atom_site_type_symbol data item value for atom
'Al' from 'Li3+' to 'Al3+'.
Antanas Vaitkus,
2017-01-11
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'Al Li2 B5 O10'
_cod_database_code 1100061
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 4 e 0.10330(27) 0.17197(12) -0.00053(29) 1. 0 d
Li2 Li1+ 4 e 0.30626(31) 0.57076(13) 0.08541(28) 1. 0 d
Al Al3+ 4 e 0.14974(4) 0.37577(2) 0.03729(4) 1. 0 d
B1 B3+ 4 e -0.20982(15) 0.27914(7) -0.02048(15) 1. 0 d
B2 B3+ 4 e 0.20154(14) 0.47201(7) 0.40124(14) 1. 0 d
B3 B3+ 4 e 0.24323(14) 0.49977(7) -0.26461(14) 1. 0 d
B4 B3+ 4 e 0.45556(14) 0.24680(7) 0.00024(14) 1. 0 d
B5 B3+ 4 e 0.67924(15) 0.12016(6) -0.00738(16) 1. 0 d
O1 O2- 4 e -0.07948(10) 0.34515(5) -0.03203(10) 1. 0 d
O2 O2- 4 e 0.27404(10) 0.27577(5) 0.01353(10) 1. 0 d
O3 O2- 4 e 0.14951(11) 0.40908(5) 0.27338(10) 1. 0 d
O4 O2- 4 e 0.24280(11) 0.46799(5) -0.08301(10) 1. 0 d
O5 O2- 4 e 0.28242(10) 0.55170(4) 0.35823(10) 1. 0 d
O6 O2- 4 e 0.16369(10) 0.44861(4) 0.58969(10) 1. 0 d
O7 O2- 4 e 0.49563(10) 0.15948(4) 0.02629(11) 1. 0 d
O8 O2- 4 e -0.16799(10) 0.19115(5) 0.00542(10) 1. 0 d
O9 O2- 4 e -0.39874(10) 0.30678(4) -0.03956(10) 1. 0 d
O10 O2- 4 e 0.31935(10) 0.58014(5) -0.30375(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Al3+ 3.000
B3+ 3.000
O2- -2.000
|
1100062.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100062.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100062
loop_
_publ_author_name
'Lan, Y'
'Chen, X'
'Tao, Z'
'Xie, A'
'Jiang, P'
'Xu, T'
'Xu, Y'
_publ_section_title
;
X-ray powder diffraction data and Rietveld refinement for a new iodate:
(LiFe~1/3~)(IO~3~)~2~
;
_journal_name_full 'Power Diffraction'
_journal_page_first 132
_journal_page_last 134
_journal_paper_doi 10.1154/1.1460872
_journal_volume 17
_journal_year 2002
_chemical_formula_structural 'Li Fe0.333 I2 O6'
_chemical_formula_sum 'Fe0.333 I2 Li O6'
_chemical_name_systematic
;
Lithium Iron Iodate (1/0.3333/2/6)
;
_space_group_IT_number 173
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 173
_symmetry_space_group_name_Hall 'P 6c'
_symmetry_space_group_name_H-M 'P 63'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 5.4632(2)
_cell_length_b 5.4632(2)
_cell_length_c 5.0859(6)
_cell_volume 131.5
_refine_ls_R_factor_all 0.07
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1100062
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,1/2+z
y,-x+y,1/2+z
x-y,x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li Li1+ 2 a 0 0 0.404(1) 0.5 0 d
Fe Fe3+ 2 a 0 0 0.404(1) 0.1667 0 d
I I5+ 2 b 0.3333 0.6667 0 1. 0 d
O O2- 6 c 0.336(1) 0.265(1) 0.356(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
I5+ 5.000
Li1+ 1.000
O2- -2.000
|
1100063.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100063.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100063
loop_
_publ_author_name
'Wei, Z'
'Chen, X'
'Che, G'
'Wang, F'
'Jiang, P'
'Li, W'
'He, M'
_publ_section_title
;
Debye temperature of the MgCNi~3~ superconductor
;
_journal_name_full 'Chin. Phys. Lett'
_journal_page_first 249
_journal_page_last 251
_journal_paper_doi 10.1088/0256-307X/19/2/334
_journal_volume 19
_journal_year 2002
_chemical_formula_structural 'Mg C Ni3'
_chemical_formula_sum 'C Mg Ni3'
_chemical_name_systematic
;
Magnesium Carbon Nickel (1/1/3)
;
_space_group_IT_number 221
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 221
_symmetry_space_group_name_Hall '-P 4 2 3'
_symmetry_space_group_name_H-M 'P m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8089(1)
_cell_length_b 3.8089(1)
_cell_length_c 3.8089(1)
_cell_volume 55.2584
_refine_ls_R_factor_all 0.09
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
Adding symmetry operators
-y,-z,x
-y,z,-x
y,-z,-x
y,z,x
to the symmetry operator list thus producing full set of symmetry
operators of 'P m -3 m' symmetry space group. Moreover, old list of
symmetry operators produced site multiplicities that did not divide
multiplicity of a general position.
Andrius Merkys
2014-07-25
;
_cod_database_code 1100063
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,-z
x,-y,-z
z,x,y
z,-x,-y
-z,-x,y
-z,x,-y
y,x,-z
-y,-x,-z
y,-x,z
-y,x,z
x,z,-y
-x,z,y
-x,-z,-y
x,-z,y
z,y,-x
z,-y,x
-z,y,x
-z,-y,-x
-x,-y,-z
x,y,-z
x,-y,z
-x,y,z
-z,-x,-y
-z,x,y
z,x,-y
z,-x,y
-y,-z,-x
y,-z,x
-y,z,x
y,z,-x
-y,-x,z
y,x,z
-y,x,-z
y,-x,-z
-x,-z,y
x,-z,-y
x,z,y
-x,z,-y
-z,-y,x
-z,y,-x
z,-y,-x
z,y,x
-y,-z,x
-y,z,-x
y,-z,-x
y,z,x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg Mg2+ 1 a 0 0 0 1. 0 d
C C4+ 1 b 0.5 0.5 0.5 1. 0 d
Ni Ni2- 3 c 0 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
C4+ 4.000
Ni2- -2.000
|
1100064.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100064.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100064
loop_
_publ_author_name
'He, M'
'Chen, X'
'Zhou, T'
'Hu, B'
'Xu, Y'
'Xu, T'
_publ_section_title
;
Crystal structureand infrared spectra of Li~2~Al~2~B~2~O~7~
;
_journal_name_full 'Journal of Alloys and Compounds'
_journal_page_first 210
_journal_page_last 214
_journal_paper_doi 10.1016/S0925-8388(01)01561-4
_journal_volume 327
_journal_year 2001
_chemical_formula_structural 'Na2 Al2 B2 O7'
_chemical_formula_sum 'Al2 B2 Na2 O7'
_chemical_name_systematic
;
Sodium Aluminium Boron Oxide (2/2/2/7)
;
_space_group_IT_number 163
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 163
_symmetry_space_group_name_Hall '-P 3 2c'
_symmetry_space_group_name_H-M 'P -3 1 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 4.8113(1)
_cell_length_b 4.8113(1)
_cell_length_c 15.2781(3)
_cell_volume 306.29
_refine_ls_R_factor_all 0.06
_cod_duplicate_entry 1100047
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M P-31c
_cod_database_code 1100064
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,1/2-z
-x+y,y,1/2-z
x,x-y,1/2-z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al Al3+ 4 f 0.3333 0.6667 0.6374(3) 1. 0 d
B1 B3+ 4 f 0.3333 0.6667 0.0978(9) 1. 0 d
Na1 Na1+ 2 b 0.0000 0.0000 0.0000 1. 0 d
Na2 Na1+ 2 a 0.0000 0.0000 0.2500 1. 0 d
O1 O2- 12 i 0.9704(6) 0.6087(6) 0.8916(3) 1. 0 d
O2 O2- 2 d 0.6666 0.3333 0.2500 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
B3+ 3.000
Na1+ 1.000
O2- -2.000
|
1100065.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100065.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100065
loop_
_publ_author_name
'Zhang, Y'
'Chen, X'
'Liang, J'
'Xu, T'
_publ_section_title
;
Synthesis and structural study of new rarte earth sodium
borates of Na~3~Ln(BO~2~)~3~(Ln=Y,Gd)
;
_journal_name_full 'Journal of Alloys and Compounds'
_journal_page_first 72
_journal_page_last 75
_journal_paper_doi 10.1016/S0925-8388(01)01689-9
_journal_volume 333
_journal_year 2002
_chemical_formula_structural 'Na3 Y B2 O6'
_chemical_formula_sum 'B2 Na3 O6 Y'
_chemical_name_systematic
;
Sodium Yttrium Boron Oxide (3/1/2/6)
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 118.72(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.5050(3)
_cell_length_b 8.5172(1)
_cell_length_c 12.0213(1)
_refine_ls_R_factor_all 0.05
_cod_original_sg_symbol_H-M P21/c
_cod_database_code 1100065
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
B1 B3+ 4 e 0.1536(8) 0.4464(3) 0.3739(1) 1. 0 d
B2 B3+ 4 e 0.3651(2) 0.5901(1) 0.1394(9) 1. 0 d
Na1 Na1+ 4 e 0.4027(6) 0.7955(1) 0.3763(3) 1. 0 d
Na2 Na1+ 4 e 0.0671(6) 0.2919(4) 0.0720(4) 1. 0 d
Na3 Na1+ 4 e 0.3352(5) 0.9472(4) 0.1138(3) 1. 0 d
O1 O2- 4 e 0.2687(8) 0.3359(6) 0.4791(4) 1. 0 d
O2 O2- 4 e 0.0539(7) 0.3791(8) 0.2552(4) 1. 0 d
O3 O2- 4 e 0.1420(6) 0.5967(5) 0.3961(3) 1. 0 d
O4 O2- 4 e 0.2578(7) 0.6913(5) 0.1785(4) 1. 0 d
O5 O2- 4 e 0.2629(9) 0.5059(6) 0.0227(7) 1. 0 d
O6 O2- 4 e 0.3999(9) 0.0772(6) 0.3074(4) 1. 0 d
Y Y3+ 4 e 0.0982(2) 0.1266(1) 0.3294(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
B3+ 3.000
Na1+ 1.000
Y3+ 3.000
O2- -2.000
|
1100066.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100066.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100066
_publ_contact_author_name 'Luca Lutterotti'
_publ_section_title 'Al2O3 - ZrO2 standard'
_chemical_formula_structural Ca10(PO4)6(OH)2
_chemical_name_common hydroxylapatite
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_H-M P63/m
_audit_creation_date 'Mon Oct 12 15:11:53 PDT 1998'
_audit_creation_method 'Maud, version 1.995'
_audit_update_record 'Last update Wed Aug 13 02:41:30 CEST 2003'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 9.048(1)
_cell_length_b 9.047673
_cell_length_c 6.704(1)
_computing_structure_refinement 'Maud, version 1.995'
_refine_ls_goodness_of_fit_all 0.7174458
_refine_ls_R_factor_all 0.69605094
_refine_ls_wR_factor_all 0.5057757
_cod_database_code 1100066
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Ca1 Ca2+ 1.0 0.66666 0.33333 0.25000 0
Ca2 Ca2+ 1.0 0.966(4) 0.241(2) 0.25000 0
P1 P 1.0 0.397(3) 0.453(4) 0.25000 0
O1 O2- 1.0 0.455(5) 0.347(5) 0.2500 0
O2 O2- 1.0 0.455(5) 0.526(6) 0.2500 0
O3 O2- 1.0 0.282(3) 0.303(3) 0.031(2) 0
O4 O2- 1 0.0000 0.0000 0.361(2) 0
|
1100067.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-09 02:52:23 +0300 (Sat, 09 Sep 2017) $
#$Revision: 200379 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100067.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100067
loop_
_publ_author_name
'Wei, Z. F.'
'Chen, X. L.'
'Wang, F. M.'
'Li, W. C.'
'He, M.'
'Zhang, Y.'
_publ_section_title
;
Phase relations in the ternary system SrO-TiO~2~-B~2~O~3~
;
_journal_issue 1-2
_journal_name_full 'Journal of Alloys and Compounds'
_journal_page_first 10
_journal_page_last 13
_journal_paper_doi 10.1016/S0925-8388(01)01564-X
_journal_volume 327
_journal_year 2001
_chemical_formula_structural 'Sr3 B2 O6'
_chemical_formula_sum 'B2 O6 Sr3'
_chemical_name_systematic 'Strontium Boron Oxide (3/2/6)'
_space_group_IT_number 167
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 9.0429(1)
_cell_length_b 9.0429(1)
_cell_length_c 12.5664(1)
_cell_volume 889.834(30)
_refine_ls_R_factor_all 0.05
_cod_depositor_comments
;
Correcting the _chemical_formula_structural and _chemical_formula_sum data
item values by changing them from 'Sr B2 O6' and 'B2 O6 Sr' to 'Sr3 B2 O6'
and 'B2 O6 Sr3' after consulting the original publication.
Antanas Vaitkus,
2017-09-09
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'R -3 c'
_cod_database_code 1100067
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,1/2-z
x-y,-y,1/2-z
-x,-x+y,1/2-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,1/2+z
-x+y,y,1/2+z
x,x-y,1/2+z
2/3+x,1/3+y,1/3+z
2/3-y,1/3+x-y,1/3+z
2/3-x+y,1/3-x,1/3+z
2/3+y,1/3+x,5/6-z
2/3+x-y,1/3-y,5/6-z
2/3-x,1/3-x+y,5/6-z
2/3-x,1/3-y,1/3-z
2/3+y,1/3-x+y,1/3-z
2/3+x-y,1/3+x,1/3-z
2/3-y,1/3-x,5/6+z
2/3-x+y,1/3+y,5/6+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+y,2/3+z
1/3-y,2/3+x-y,2/3+z
1/3-x+y,2/3-x,2/3+z
1/3+y,2/3+x,1/6-z
1/3+x-y,2/3-y,1/6-z
1/3-x,2/3-x+y,1/6-z
1/3-x,2/3-y,2/3-z
1/3+y,2/3-x+y,2/3-z
1/3+x-y,2/3+x,2/3-z
1/3-y,2/3-x,1/6+z
1/3-x+y,2/3+y,1/6+z
1/3+x,2/3+x-y,1/6+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr Sr2+ 18 e 0.3551(1) 0 0.25 1. 0 d
B B3+ 12 c 0 0 0.1146(10) 1. 0 d
O O2- 36 f 0.1588(5) 0.0107(7) 0.1148(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
B3+ 3.000
O2- -2.000
|
1100068.cif | #------------------------------------------------------------------------------
#$Date: 2018-09-01 23:18:15 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210325 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100068.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100068
loop_
_publ_author_name
'Barker, Marten G.'
'Francesconi, M. Grazia'
'Shutt, Thomas H.'
'Wilson, Claire'
_publ_section_title
;
Strontium oxide iodide
;
_journal_coden_ASTM ACSEBH
_journal_issue 6
_journal_name_full
;
Acta Crystallographica, Section E: Structure Reports Online
;
_journal_page_first i44
_journal_page_last i45
_journal_paper_doi 10.1107/s1600536801006626
_journal_volume 57
_journal_year 2001
_chemical_formula_moiety '6(I), O, 4(Sr)'
_chemical_formula_sum 'I6 O Sr4'
_chemical_formula_weight 1127.88
_chemical_name_common 'strontium oxide iodide'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.000(0)
_cell_angle_beta 90.000(0)
_cell_angle_gamma 120.000(0)
_cell_formula_units_Z 2
_cell_length_a 10.747(1)
_cell_length_b 10.747(1)
_cell_length_c 7.8678(9)
_cell_measurement_reflns_used 841
_cell_measurement_temperature 150(2)
_cell_measurement_theta_max 27.58
_cell_measurement_theta_min 5.9
_cell_volume 787.0(3)
_computing_cell_refinement 'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_collection 'Bruker SMART version 5.054 (Bruker, 1998)'
_computing_data_reduction 'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_molecular_graphics 'ATOMS (Dowty, 1998)'
_computing_publication_material 'SHELXL-97; PLATON (Spek, 2000)'
_computing_structure_refinement
'SHELXL-97 (Sheldrick, 1997); WINGX (Farrugia, 1999)'
_computing_structure_solution 'SIR97, (Altomare et al, 1999)'
_diffrn_ambient_temperature 150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type 'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method omega
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71069
_diffrn_reflns_av_R_equivalents 0.054
_diffrn_reflns_av_sigmaI/netI 0.000
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 4
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 10
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_number 3527
_diffrn_reflns_theta_full 28.97
_diffrn_reflns_theta_max 27.58
_diffrn_reflns_theta_min 5.9
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number ?
_exptl_absorpt_coefficient_mu 25.213
_exptl_absorpt_correction_T_max 0.365
_exptl_absorpt_correction_T_min 0.272
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'SADABS, Bruker (1999)'
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 4.760
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 956
_exptl_crystal_size_max 0.05
_exptl_crystal_size_mid 0.04
_exptl_crystal_size_min 0.04
_exptl_crystal_thermal_history
'heated at 1000C for 24 hours; cooled to room temperature at 1C/hour'
_refine_diff_density_max 1.271
_refine_diff_density_min -0.986
_refine_diff_density_rms 0.210
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack 0.064(18)
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.937
_refine_ls_matrix_type full
_refine_ls_number_parameters 25
_refine_ls_number_reflns 721
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 0.936
_refine_ls_R_factor_all 0.0429
_refine_ls_R_factor_gt 0.0297
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0206P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0522
_refine_ls_wR_factor_ref 0.0548
_reflns_number_gt 586
_reflns_number_total 776
_reflns_threshold_expression >2sigma(I)
_cod_duplicate_entry 2200256
_cod_original_sg_symbol_H-M P63mc
_cod_database_code 1100068
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z+1/2'
'y, -x+y, z+1/2'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z+1/2'
'-x, -x+y, z+1/2'
'x-y, -y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.25533(9) 0.12766(5) 0.36865(10) 0.0175(2) Uani 1 2 d S . .
I2 I 0.46542(5) 0.53458(5) 0.17690(10) 0.0174(2) Uani 1 2 d S . .
Sr1 Sr 0.21157(7) 0.42313(14) 0.48599(16) 0.0172(3) Uani 1 2 d S . .
Sr2 Sr 0.3333 0.6667 0.8847(3) 0.0290(6) Uani 1 6 d S . .
O1 O 0.3333 0.6667 0.584(3) 0.031(5) Uani 1 6 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0195(5) 0.0166(3) 0.0174(5) 0.0004(2) 0.0008(5) 0.0098(2)
I2 0.0187(3) 0.0187(3) 0.0129(4) -0.0015(2) 0.0015(2) 0.0078(4)
Sr1 0.0181(5) 0.0200(7) 0.0142(7) -0.0008(6) -0.0004(3) 0.0100(4)
Sr2 0.0391(10) 0.0391(10) 0.0088(12) 0.000 0.000 0.0196(5)
O1 0.027(7) 0.027(7) 0.038(12) 0.000 0.000 0.014(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sr1 I1 Sr1 106.45(2) 6_554 . ?
Sr1 I1 Sr1 106.45(2) 6_554 4 ?
Sr1 I1 Sr1 147.04(5) . 4 ?
Sr1 I1 Sr2 64.47(5) 6_554 2_664 ?
Sr1 I1 Sr2 96.08(2) . 2_664 ?
Sr1 I1 Sr2 96.08(2) 4 2_664 ?
Sr2 I2 Sr1 101.78(5) 1_554 3_665 ?
Sr2 I2 Sr1 101.78(5) 1_554 . ?
Sr1 I2 Sr1 70.65(6) 3_665 . ?
Sr2 I2 Sr1 104.20(5) 1_554 6_554 ?
Sr1 I2 Sr1 153.95(4) 3_665 6_554 ?
Sr1 I2 Sr1 105.50(4) . 6_554 ?
Sr2 I2 Sr1 104.20(5) 1_554 2_664 ?
Sr1 I2 Sr1 105.50(4) 3_665 2_664 ?
Sr1 I2 Sr1 153.95(4) . 2_664 ?
Sr1 I2 Sr1 66.15(4) 6_554 2_664 ?
O1 Sr1 I1 98.7(5) . 5 ?
O1 Sr1 I2 86.6(4) . 4_565 ?
I1 Sr1 I2 140.95(3) 5 4_565 ?
O1 Sr1 I2 86.6(4) . . ?
I1 Sr1 I2 140.95(3) 5 . ?
I2 Sr1 I2 77.69(5) 4_565 . ?
O1 Sr1 I1 144.645(17) . 3 ?
I1 Sr1 I1 82.78(4) 5 3 ?
I2 Sr1 I1 71.78(3) 4_565 3 ?
I2 Sr1 I1 114.41(5) . 3 ?
O1 Sr1 I1 144.645(18) . . ?
I1 Sr1 I1 82.78(4) 5 . ?
I2 Sr1 I1 114.41(5) 4_565 . ?
I2 Sr1 I1 71.78(3) . . ?
I1 Sr1 I1 70.71(3) 3 . ?
O1 Sr1 I2 76.25(17) . 2_665 ?
I1 Sr1 I2 71.32(3) 5 2_665 ?
I2 Sr1 I2 146.26(4) 4_565 2_665 ?
I2 Sr1 I2 72.54(4) . 2_665 ?
I1 Sr1 I2 135.64(4) 3 2_665 ?
I1 Sr1 I2 70.80(3) . 2_665 ?
O1 Sr1 I2 76.25(17) . 5 ?
I1 Sr1 I2 71.32(3) 5 5 ?
I2 Sr1 I2 72.54(4) 4_565 5 ?
I2 Sr1 I2 146.26(4) . 5 ?
I1 Sr1 I2 70.80(3) 3 5 ?
I1 Sr1 I2 135.64(4) . 5 ?
I2 Sr1 I2 128.84(6) 2_665 5 ?
O1 Sr1 Sr2 35.4(5) . . ?
I1 Sr1 Sr2 63.27(5) 5 . ?
I2 Sr1 Sr2 113.68(5) 4_565 . ?
I2 Sr1 Sr2 113.68(5) . . ?
I1 Sr1 Sr2 131.55(3) 3 . ?
I1 Sr1 Sr2 131.55(3) . . ?
I2 Sr1 Sr2 66.26(3) 2_665 . ?
I2 Sr1 Sr2 66.26(3) 5 . ?
O1 Sr1 Sr1 34.9(2) . 3_665 ?
I1 Sr1 Sr1 113.50(3) 5 3_665 ?
I2 Sr1 Sr1 92.81(2) 4_565 3_665 ?
I2 Sr1 Sr1 54.67(3) . 3_665 ?
I1 Sr1 Sr1 163.52(2) 3 3_665 ?
I1 Sr1 Sr1 112.351(18) . 3_665 ?
I2 Sr1 Sr1 56.92(2) 2_665 3_665 ?
I2 Sr1 Sr1 110.87(2) 5 3_665 ?
Sr2 Sr1 Sr1 59.52(3) . 3_665 ?
O1 Sr1 Sr1 34.9(2) . 4_565 ?
I1 Sr1 Sr1 113.50(3) 5 4_565 ?
I2 Sr1 Sr1 54.67(3) 4_565 4_565 ?
I2 Sr1 Sr1 92.81(2) . 4_565 ?
I1 Sr1 Sr1 112.351(18) 3 4_565 ?
I1 Sr1 Sr1 163.52(2) . 4_565 ?
I2 Sr1 Sr1 110.87(2) 2_665 4_565 ?
I2 Sr1 Sr1 56.92(2) 5 4_565 ?
Sr2 Sr1 Sr1 59.52(3) . 4_565 ?
Sr1 Sr1 Sr1 60.0 3_665 4_565 ?
O1 Sr2 I2 133.08(4) . 3_666 ?
O1 Sr2 I2 133.08(4) . 4_566 ?
I2 Sr2 I2 78.48(6) 3_666 4_566 ?
O1 Sr2 I2 133.08(4) . 1_556 ?
I2 Sr2 I2 78.48(6) 3_666 1_556 ?
I2 Sr2 I2 78.48(6) 4_566 1_556 ?
O1 Sr2 I1 88.11(4) . 6_565 ?
I2 Sr2 I1 69.97(2) 3_666 6_565 ?
I2 Sr2 I1 69.97(2) 4_566 6_565 ?
I2 Sr2 I1 138.80(8) 1_556 6_565 ?
O1 Sr2 I1 88.11(4) . 5 ?
I2 Sr2 I1 138.80(8) 3_666 5 ?
I2 Sr2 I1 69.97(2) 4_566 5 ?
I2 Sr2 I1 69.97(2) 1_556 5 ?
I1 Sr2 I1 119.893(5) 6_565 5 ?
O1 Sr2 I1 88.11(4) . 2_665 ?
I2 Sr2 I1 69.97(2) 3_666 2_665 ?
I2 Sr2 I1 138.80(8) 4_566 2_665 ?
I2 Sr2 I1 69.97(2) 1_556 2_665 ?
I1 Sr2 I1 119.893(5) 6_565 2_665 ?
I1 Sr2 I1 119.893(5) 5 2_665 ?
O1 Sr2 Sr1 35.85(4) . 4_565 ?
I2 Sr2 Sr1 109.86(4) 3_666 4_565 ?
I2 Sr2 Sr1 109.86(4) 4_566 4_565 ?
I2 Sr2 Sr1 168.93(6) 1_556 4_565 ?
I1 Sr2 Sr1 52.26(3) 6_565 4_565 ?
I1 Sr2 Sr1 105.43(5) 5 4_565 ?
I1 Sr2 Sr1 105.43(5) 2_665 4_565 ?
O1 Sr2 Sr1 35.85(4) . . ?
I2 Sr2 Sr1 168.93(6) 3_666 . ?
I2 Sr2 Sr1 109.86(4) 4_566 . ?
I2 Sr2 Sr1 109.86(4) 1_556 . ?
I1 Sr2 Sr1 105.43(5) 6_565 . ?
I1 Sr2 Sr1 52.26(3) 5 . ?
I1 Sr2 Sr1 105.43(5) 2_665 . ?
Sr1 Sr2 Sr1 60.96(6) 4_565 . ?
O1 Sr2 Sr1 35.85(4) . 3_665 ?
I2 Sr2 Sr1 109.86(4) 3_666 3_665 ?
I2 Sr2 Sr1 168.93(6) 4_566 3_665 ?
I2 Sr2 Sr1 109.86(4) 1_556 3_665 ?
I1 Sr2 Sr1 105.43(5) 6_565 3_665 ?
I1 Sr2 Sr1 105.43(5) 5 3_665 ?
I1 Sr2 Sr1 52.26(3) 2_665 3_665 ?
Sr1 Sr2 Sr1 60.96(6) 4_565 3_665 ?
Sr1 Sr2 Sr1 60.96(6) . 3_665 ?
Sr2 O1 Sr1 108.7(5) . 4_565 ?
Sr2 O1 Sr1 108.7(5) . . ?
Sr1 O1 Sr1 110.2(4) 4_565 . ?
Sr2 O1 Sr1 108.7(5) . 3_665 ?
Sr1 O1 Sr1 110.2(4) 4_565 3_665 ?
Sr1 O1 Sr1 110.2(4) . 3_665 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Sr1 3.392(2) 6_554 ?
I1 Sr1 3.5567(19) . ?
I1 Sr1 3.5567(19) 4 ?
I1 Sr2 3.830(2) 2_664 ?
I2 Sr2 3.366(2) 1_554 ?
I2 Sr1 3.3947(18) 3_665 ?
I2 Sr1 3.3947(18) . ?
I2 Sr1 3.5967(17) 6_554 ?
I2 Sr1 3.5967(17) 2_664 ?
Sr1 O1 2.393(6) . ?
Sr1 I1 3.392(2) 5 ?
Sr1 I2 3.3947(18) 4_565 ?
Sr1 I1 3.5567(19) 3 ?
Sr1 I2 3.5967(17) 2_665 ?
Sr1 I2 3.5967(17) 5 ?
Sr1 Sr2 3.870(3) . ?
Sr1 Sr1 3.926(3) 3_665 ?
Sr1 Sr1 3.926(3) 4_565 ?
Sr2 O1 2.37(2) . ?
Sr2 I2 3.366(2) 3_666 ?
Sr2 I2 3.366(2) 4_566 ?
Sr2 I2 3.366(2) 1_556 ?
Sr2 I1 3.830(2) 6_565 ?
Sr2 I1 3.830(2) 5 ?
Sr2 I1 3.830(2) 2_665 ?
Sr2 Sr1 3.870(3) 4_565 ?
Sr2 Sr1 3.870(3) 3_665 ?
O1 Sr1 2.393(6) 4_565 ?
O1 Sr1 2.393(6) 3_665 ?
|
1100069.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100069.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100069
loop_
_publ_author_name
'Black, W H'
'Griffith, E A H'
'Robertson, B E'
_publ_section_title ' M S~2~ O~6~ (H~2~ O)~6~ (M = Mg, Ni, Zn)'
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 615
_journal_page_last 617
_journal_paper_doi 10.1107/S0567740875003408
_journal_volume 31
_journal_year 1975
_chemical_formula_structural 'Mg S2 O6 (H2 O)6'
_chemical_formula_sum 'H12 Mg O12 S2'
_chemical_name_systematic 'Magnesium dithionate hexahydrate'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 94.23(2)
_cell_angle_beta 96.76(2)
_cell_angle_gamma 101.72(2)
_cell_formula_units_Z 1
_cell_length_a 6.819(2)
_cell_length_b 6.747(2)
_cell_length_c 6.506(2)
_cell_volume 289.6
_exptl_crystal_density_meas 1.8(10)
_cod_database_code 1100069
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 1 a 0. 0. 0. 1. 0 d
S1 S5+ 2 i 0.3597(2) 0.5450(2) 0.5014(2) 1. 0 d
O1 O2- 2 i 0.1285(6) 0.2919(5) -0.0435(6) 1. 0 d
O2 O2- 2 i -0.0702(6) 0.0970(5) 0.2832(5) 1. 0 d
O3 O2- 2 i 0.2739(5) -0.0365(6) 0.1429(6) 1. 0 d
O4 O2- 2 i 0.2263(5) 0.3693(5) 0.5610(5) 1. 0 d
O5 O2- 2 i 0.4029(5) 0.7213(5) 0.6537(6) 1. 0 d
O6 O2- 2 i 0.3055(5) 0.5888(5) 0.2903(5) 1. 0 d
H1 H1+ 2 i 0.174(10) 0.372(11) 0.040(11) 1. 0 d
H2 H1+ 2 i 0.167(8) 0.320(8) -0.141(9) 1. 0 d
H3 H1+ 2 i -0.159(10) 0.138(10) 0.29(1) 1. 0 d
H4 H1+ 2 i 0.005(10) 0.149(10) 0.358(11) 1. 0 d
H5 H1+ 2 i 0.293(10) -0.121(10) 0.181(10) 1. 0 d
H6 H1+ 2 i 0.353(10) 0.048(10) 0.19(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S5+ 5.000
O2- -2.000
H1+ 1.000
|
1100070.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100070.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100070
loop_
_publ_author_name
'Baggio, S'
'Amzel, L'
'Becka, L N'
_publ_section_title
;
Refinement of the structure of magnesium thiosulfate hexahydrate, Mg
S~2~ O~3~ (H~2~ O)~6~
;
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1650
_journal_page_last 2653
_journal_volume 25
_journal_year 1969
_chemical_formula_structural 'Mg S2 O3 (H2 O)6'
_chemical_formula_sum 'H12 Mg O9 S2'
_chemical_name_systematic 'Magnesium thiosulfate hexahydrate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.397(10)
_cell_length_b 14.555(15)
_cell_length_c 6.864(9)
_cell_volume 938.8
_exptl_crystal_density_meas 1.73
_refine_ls_R_factor_all 0.06
_cod_database_code 1100070
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 4 a 0. 0. 0. 1. 0 d
S1 S6+ 4 c 0.0411 0.25 0.4406(2) 1. 0 d
S2 S2- 4 c 0.2149(2) 0.25 0.6118(2) 1. 0 d
O1 O2- 8 d -0.0421(5) 0.1662(3) 0.4778(5) 1. 0 d
O2 O2- 4 c 0.0904(7) 0.25 0.2372(7) 1. 0 d
O3 O2- 8 d -0.1545(3) 0.0807(2) 0.1469(4) 1. 0 d
O4 O2- 8 d 0.1270(4) 0.1141(2) -0.0295(5) 1. 0 d
O5 O2- 8 d -0.0982(4) 0.0270(2) -0.2592(5) 1. 0 d
H1 H1+ 8 d 0.877(15) 0.099(9) 0.232(21) 1. 0 d
H2 H1+ 8 d 0.814(14) 0.122(9) 0.080(21) 1. 0 d
H3 H1+ 8 d 0.127(14) 0.150(9) 0.062(20) 1. 0 d
H4 H1+ 8 d 0.142(15) 0.142(10) 0.874(21) 1. 0 d
H5 H1+ 8 d 0.898(15) 0.074(9) 0.655(20) 1. 0 d
H6 H1+ 8 d 0.825(15) 0.984(9) 0.708(20) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S6+ 6.000
S2- -2.000
O2- -2.000
H1+ 1.000
|
1100071.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100071.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100071
loop_
_publ_author_name
'Rentzeperis, P J'
'Soldatos, C T'
_publ_section_title
;
The Crystal Structure of the Anhydrous Magnesium Sulfate
;
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 686
_journal_page_last 688
_journal_paper_doi 10.1107/S0365110X58001857
_journal_volume 11
_journal_year 1958
_chemical_formula_structural 'Mg S O4'
_chemical_formula_sum 'Mg O4 S'
_chemical_name_systematic 'Magnesium sulfate'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.182(15)
_cell_length_b 7.893(2)
_cell_length_c 6.506(16)
_cell_volume 266.1
_cod_duplicate_entry 1000027
_cod_database_code 1100071
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 4 a 0. 0. 0. 1. 0 d
S1 S6+ 4 c 0. 0.37 0.25 1. 0 d
O1 O2- 8 f 0. 0.25 0.06 1. 0 d
O2 O2- 8 g 0.25 0.47 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S6+ 6.000
O2- -2.000
|
1100072.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100072.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100072
loop_
_publ_author_name
'Nardelli, M'
'Fava, G'
'Giraldi, G'
_publ_section_title
;
The Crystal Structure of Magnesium Thiosulphate Hexahydrate
;
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 227
_journal_page_last 231
_journal_paper_doi 10.1107/S0365110X62000560
_journal_volume 15
_journal_year 1962
_chemical_formula_structural 'Mg S2 O3 (H2 O)6'
_chemical_formula_sum 'H12 Mg O9 S2'
_chemical_name_systematic 'Magnesium thiosulfate hexahydrate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.32(1)
_cell_length_b 14.36(4)
_cell_length_c 6.87(1)
_cell_volume 919.4
_exptl_crystal_density_meas 1.82
_refine_ls_R_factor_all 0.116
_cod_database_code 1100072
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 4 a 0. 0. 0. 1. 0 d
S1 S6+ 4 c 0.0417 0.25 0.439 1. 0 d
S2 S2- 4 c 0.2148 0.25 0.616 1. 0 d
O1 O2- 8 d -0.0427 0.1649 0.4823 1. 0 d
O2 O2- 4 c 0.0922 0.25 0.2348 1. 0 d
O3 O2- 8 d -0.1546 0.0821 0.1462 1. 2 d
O4 O2- 8 d 0.1269 0.1172 -0.0304 1. 2 d
O5 O2- 8 d -0.098 0.0275 -0.2638 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S6+ 6.000
S2- -2.000
O2- -2.000
H1+ 1.000
|
1100073.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100073.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100073
loop_
_publ_author_name
'Elerman, Y'
'Fuess, H'
'Joswig, W'
_publ_section_title
;
Hydrogen Bonding in Magnesium Thiosulphate Hexahydrate Mg S~2~ O~3~
(H~2~ O)~6~. A Neutron Diffraction Study
;
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1799
_journal_page_last 1801
_journal_paper_doi 10.1107/S0567740882007225
_journal_volume 38
_journal_year 1982
_chemical_formula_structural 'Mg S2 O3 (H2 O)6'
_chemical_formula_sum 'H12 Mg O9 S2'
_chemical_name_systematic 'Magnesium thiosulfate hexahydrate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.405(4)
_cell_length_b 14.449(4)
_cell_length_c 6.866(4)
_cell_volume 933.0
_cod_database_code 1100073
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 4 a 0. 0. 0. 1. 0 d
S1 S6+ 4 c 0.0424(10) 0.25 0.4400(15) 1. 0 d
S2 S2- 4 c 0.2174(12) 0.25 0.6082(14) 1. 0 d
O1 O2- 8 d -0.0416(4) 0.1662(3) 0.4776(6) 1. 0 d
O2 O2- 4 c 0.0908(7) 0.25 0.2384(8) 1. 0 d
O3 O2- 8 d -0.1535(4) 0.0816(3) 0.1488(5) 1. 0 d
O4 O2- 8 d 0.1263(4) 0.1148(3) -0.0309(5) 1. 0 d
O5 O2- 8 d -0.0975(5) 0.0272(3) -0.2612(6) 1. 0 d
H1 H1+ 8 d 0.8797(7) 0.1088(5) 0.2650(14) 1. 0 d
H2 H1+ 8 d 0.8096(7) 0.1315(5) 0.0679(13) 1. 0 d
H3 H1+ 8 d 0.1200(8) 0.1618(6) 0.0671(12) 1. 0 d
H4 H1+ 8 d 0.1533(8) 0.1453(6) 0.8566(13) 1. 0 d
H5 H1+ 8 d 0.9214(8) 0.0771(7) 0.6542(13) 1. 0 d
H6 H1+ 8 d 0.8206(9) 0.9938(6) 0.6948(12) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S6+ 6.000
S2- -2.000
O2- -2.000
H1+ 1.000
|
1100074.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100074.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100074
loop_
_publ_author_name
'Elerman, Y'
'Fuess, H'
'Joswig, W'
_publ_section_title
;
Hydrogen Bonding in Magnesium Thiosulphate Hexahydrate Mg S~2~ O~3~
(H~2~ O)~6~. A Neutron Diffraction Study
;
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1799
_journal_page_last 1801
_journal_paper_doi 10.1107/S0567740882007225
_journal_volume 38
_journal_year 1982
_chemical_formula_structural 'Mg S2 O3 (H2 O)6'
_chemical_formula_sum 'H12 Mg O9 S2'
_chemical_name_systematic 'Magnesium thiosulfate hexahydrate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.304(3)
_cell_length_b 14.447(3)
_cell_length_c 6.847(3)
_cell_volume 920.3
_cod_database_code 1100074
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 4 a 0. 0. 0. 1. 0 d
S1 S6+ 4 c 0.040(1) 0.25 0.4380(11) 1. 0 d
S2 S2- 4 c 0.2178(10) 0.25 0.6141(12) 1. 0 d
O1 O2- 8 d -0.0431(3) 0.1660(2) 0.4773(4) 1. 0 d
O2 O2- 4 c 0.0914(6) 0.25 0.2348(6) 1. 0 d
O3 O2- 8 d -0.1546(4) 0.0815(2) 0.1477(5) 1. 0 d
O4 O2- 8 d 0.1277(4) 0.1137(2) -0.0312(4) 1. 0 d
O5 O2- 8 d -0.0982(5) 0.0261(2) -0.2598(5) 1. 0 d
H1 H1+ 8 d 0.8794(7) 0.1111(4) 0.2693(9) 1. 0 d
H2 H1+ 8 d 0.8102(7) 0.1324(4) 0.0656(9) 1. 0 d
H3 H1+ 8 d 0.1195(7) 0.1618(4) 0.0696(9) 1. 0 d
H4 H1+ 8 d 0.1534(8) 0.1465(4) 0.8520(9) 1. 0 d
H5 H1+ 8 d 0.9201(7) 0.0778(4) 0.6506(8) 1. 0 d
H6 H1+ 8 d 0.8167(8) 0.9936(3) 0.6982(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S6+ 6.000
S2- -2.000
O2- -2.000
H1+ 1.000
|
1100075.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100075.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100075
loop_
_publ_author_name
'Keefer, K D'
'Hochella, M F jr.'
'de Jong, B H W S'
_publ_section_title
;
The Structure of the Magnesium Hydroxide Sulfate Hydrate Mg S O~4~ (Mg
(O H)~2~)~.3333~ (H~2~ O)~.3333~
;
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1003
_journal_page_last 1006
_journal_paper_doi 10.1107/S0567740881004949
_journal_volume 37
_journal_year 1981
_chemical_formula_structural 'Mg S O4 (Mg (O H)2).3333 (H2 O).3333'
_chemical_formula_sum 'H1.3332 Mg1.3333 O4.9999 S'
_chemical_name_systematic
;
Magnesium hydroxide sulfate hydrate (1.3/.7/1/.3)
;
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.242(1)
_cell_length_b 5.242(1)
_cell_length_c 12.995(3)
_cell_volume 357.1
_refine_ls_R_factor_all 0.041
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_database_code 1100075
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+x,3/4-z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,3/4-z
3/4+y,1/4+x,3/4-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
S1 S6+ 4 a 0. 0.75 0.125 1. 0 d
Mg1 Mg2+ 8 d 0. 0. 0.5 0.666 0 d
O1 O2- 16 h 0. 0.5195(4) 0.1895(1) 1. 0 d
O2 O2- 4 b 0. 0.25 0.375 1. 0 d
H1 H1+ 16 h 0. 0.42 0.41 0.3333 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S6+ 6.000
Mg2+ 2.000
O2- -2.000
H1+ 1.000
|
1100076.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-02 00:54:18 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200088 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100076.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100076
loop_
_publ_author_name
'Coing-Boyat, J.'
_publ_section_title
;
Structure de la forme hautes temperatures du sulfate anhydre de
magnesium, \b-MgSO~4~
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
;
_journal_page_first 1962
_journal_page_last 1964
_journal_volume 255
_journal_year 1962
_chemical_formula_structural 'Mg S O4'
_chemical_formula_sum 'Mg O4 S'
_chemical_name_systematic 'Magnesium sulfate - \b'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.742
_cell_length_b 8.575
_cell_length_c 6.699
_cell_volume 272.4
_refine_ls_R_factor_all 0.144
_cod_database_code 1100076
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 4 a 0. 0. 0. 1. 0 d
S1 S6+ 4 c 0.458 0.186 0.25 1. 0 d
O1 O2- 4 c 0.75 0.13 0.25 1. 0 d
O2 O2- 4 c 0.458 0.367 0.25 1. 0 d
O3 O2- 8 d 0.319 0.13 0.061 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S6+ 6.000
O2- -2.000
|
1100077.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100077.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100077
loop_
_publ_author_name
'Baggio, S'
'Amzel, L M'
'Becka, L N'
_publ_section_title
;
Refinement of the structure of magnesium thiosulphate hexahydrate, Mg
S~2~ O~3~ (H~2~ O)~6~
;
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2650
_journal_page_last 2653
_journal_paper_doi 10.1107/S0567740869006200
_journal_volume 25
_journal_year 1969
_chemical_formula_structural 'Mg S2 O3 (H2 O)6'
_chemical_formula_sum 'H12 Mg O9 S2'
_chemical_name_systematic 'Magnesium thiosulfate hexahydrate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.397(10)
_cell_length_b 14.455(15)
_cell_length_c 6.864(9)
_cell_volume 932.4
_exptl_crystal_density_meas 1.73
_cod_database_code 1100077
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 4 a 0. 0. 0. 1. 0 d
S1 S2+ 4 c 0.0411(2) 0.25 0.4406(2) 1. 0 d
S2 S2+ 4 c 0.2149(2) 0.25 0.6118(2) 1. 0 d
O1 O2- 8 d -0.0421(5) 0.1662(3) 0.4778(5) 1. 0 d
O2 O2- 4 c 0.0904(7) 0.25 0.2372(7) 1. 0 d
O3 O2- 8 d -0.1545(3) 0.0807(2) 0.1469(4) 1. 0 d
O4 O2- 8 d 0.1270(4) 0.1141(2) -0.0295(5) 1. 0 d
O5 O2- 8 d -0.0982(4) 0.0270(2) -0.2592(5) 1. 0 d
H1 H1+ 8 d 0.877(15) 0.099(9) 0.232(21) 1. 0 d
H2 H1+ 8 d 0.814(14) 0.122(9) 0.080(21) 1. 0 d
H3 H1+ 8 d 0.127(14) 0.150(9) 0.062(20) 1. 0 d
H4 H1+ 8 d 0.142(15) 0.142(10) 0.874(21) 1. 0 d
H5 H1+ 8 d 0.898(15) 0.074(9) 0.655(20) 1. 0 d
H6 H1+ 8 d 0.825(15) 0.985(9) 0.708(20) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S2+ 2.000
O2- -2.000
H1+ 1.000
|
1100078.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100078.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100078
loop_
_publ_author_name
'Elerman, Y'
'Bats, J W'
'Fuess, H'
_publ_section_title
;
Deformation Density in Complex Anions. IV. Magnesium Thiosulfate
Hexahydrate, Mg S~2~ O~3~ * 6H2 O
;
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 515
_journal_page_last 518
_journal_volume 39
_journal_year 1983
_chemical_formula_structural 'Mg S2 O3 (H2 O)6'
_chemical_formula_sum 'H12 Mg O9 S2'
_chemical_name_systematic 'Magnesium thiosulfate hexahydrate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.324(2)
_cell_length_b 14.461(4)
_cell_length_c 6.862(1)
_cell_volume 925.2
_cod_database_code 1100078
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 4 a 0. 0. 0. 1. 0 d
S1 S6+ 4 c 0.04096(14) 0.25 0.43957(20) 1. 0 d
S2 S2- 4 c 0.21649(15) 0.25 0.61198(22) 1. 0 d
O1 O2- 8 d -0.04314(6) 0.16614(4) 0.47737(9) 1. 0 d
O2 O2- 4 c 0.09119(9) 0.25 0.23547(11) 1. 0 d
O3 O2- 8 d -0.15483(5) 0.08144(3) 0.14763(8) 1. 0 d
O4 O2- 8 d 0.12792(5) 0.11398(3) -0.03015(8) 1. 0 d
O5 O2- 8 d -0.09866(6) 0.02623(4) -0.25960(8) 1. 0 d
H1 H1+ 8 d 0.87919(14) 0.11058(9) 0.26887(17) 1. 0 d
H2 H1+ 8 d 0.80934(14) 0.13264(8) 0.06707(19) 1. 0 d
H3 H1+ 8 d 0.11983(15) 0.16151(8) 0.07098(19) 1. 0 d
H4 H1+ 8 d 0.15472(16) 0.14679(9) 0.85137(19) 1. 0 d
H5 H1+ 8 d 0.91993(15) 0.07736(9) 0.65198(19) 1. 0 d
H6 H1+ 8 d 0.81742(14) 0.99294(9) 0.69599(21) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S6+ 6.000
S2- -2.000
O2- -2.000
H1+ 1.000
|
1100079.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100079.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100079
loop_
_publ_author_name
'Elerman, Y'
'Bats, J W'
'Fuess, H'
_publ_section_title
;
Deformation Density in Complex Anions. IV. Magnesium Thiosulfate
Hexahydrate, Mg S~2~ O~3~ * 6H2 O
;
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 515
_journal_page_last 518
_journal_volume 39
_journal_year 1983
_chemical_formula_structural 'Mg S2 O3 (H2 O)6'
_chemical_formula_sum 'H12 Mg O9 S2'
_chemical_name_systematic 'Magnesium thiosulfate hexahydrate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.324(2)
_cell_length_b 14.461(4)
_cell_length_c 6.862(1)
_cell_volume 925.2
_cod_database_code 1100079
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 4 a 0. 0. 0. 1. 0 d
S1 S6+ 4 c 0.04105(2) 0.25 0.43971(3) 1. 0 d
S2 S2- 4 c 0.21639(2) 0.25 0.61200(3) 1. 0 d
O1 O2- 8 d -0.04325(7) 0.16579(4) 0.47767(8) 1. 0 d
O2 O2- 4 c 0.09132(9) 0.25 0.23491(10) 1. 0 d
O3 O2- 8 d -0.15484(5) 0.08130(3) 0.14755(7) 1. 0 d
O4 O2- 8 d 0.12791(6) 0.11387(3) -0.03032(7) 1. 0 d
O5 O2- 8 d -0.09855(6) 0.02614(4) -0.25936(8) 1. 0 d
H1 H1+ 8 d 0.8770(15) 0.1047(10) 0.2512(20) 1. 0 d
H2 H1+ 8 d 0.8129(14) 0.1231(9) 0.0793(19) 1. 0 d
H3 H1+ 8 d 0.1278(17) 0.1542(12) 0.0629(24) 1. 0 d
H4 H1+ 8 d 0.1521(15) 0.1442(10) 0.8618(20) 1. 0 d
H5 H1+ 8 d 0.9166(14) 0.0680(11) 0.6646(22) 1. 0 d
H6 H1+ 8 d 0.8352(14) 0.9986(10) 0.7076(22) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S6+ 6.000
S2- -2.000
O2- -2.000
H1+ 1.000
|
1100080.cif | #------------------------------------------------------------------------------
#$Date: 2016-07-12 10:41:42 +0300 (Tue, 12 Jul 2016) $
#$Revision: 184397 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100080.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100080
loop_
_publ_author_name
'Anderson, L.'
'Lindquist, O.'
_publ_section_title
;
Neutron Diffraction Refinement of Magnesium Sulfite Hexahydrate,
MgSO~3~.(H~2~O)~6~
;
_journal_coden_ASTM ACSCEE
_journal_issue 4
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 584
_journal_page_last 586
_journal_paper_doi 10.1107/S0108270184004972
_journal_volume 40
_journal_year 1984
_chemical_formula_structural 'Mg S O3 (H2 O)6'
_chemical_formula_sum 'H12 Mg O9 S'
_chemical_name_systematic 'Magnesium sulfate(IV) hexahydrate'
_space_group_IT_number 146
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'P 3*'
_symmetry_space_group_name_H-M 'R 3 :R'
_cell_angle_alpha 96.28(2)
_cell_angle_beta 96.28(2)
_cell_angle_gamma 96.28(2)
_cell_formula_units_Z 1
_cell_length_a 5.933(2)
_cell_length_b 5.933(2)
_cell_length_c 5.933(2)
_cell_volume 204.8
_refine_ls_R_factor_all 0.036
_cod_depositor_comments
;
Correcting the sign of the 'O2' atom z coordinate after
consulting the original publication.
Antanas Vaitkus,
2016-07-04
Correcting the '_atom_site_attached_hydrogens' values. Oxygen
atoms 'O2' and 'O3' were both marked as having two attached
hydrogens even though coordinates for these hydrogens were
given explicitly. The number of attached hydrogens was changed
from '2' to '0' for these atoms.
Antanas Vaitkus,
2016-07-12
;
_cod_original_sg_symbol_H-M 'R 3 R'
_cod_database_code 1100080
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 1 a 0. 0. 0. 1. 0 d
S1 S4+ 1 a 0.5021(6) 0.5021(6) 0.5021(6) 1. 0 d
O1 O2- 3 b 0.5598(3) 0.4826(3) 0.2565(3) 1. 0 d
O2 O2- 3 b -0.3165(3) -0.1254(3) 0.0765(4) 1. 0 d
O3 O2- 3 b 0.3288(3) 0.1464(3) -0.0496(3) 1. 0 d
H1 H1+ 3 b -0.4523(5) -0.0624(5) 0.0258(6) 1. 0 d
H2 H1+ 3 b -0.3632(5) -0.2635(5) 0.1408(6) 1. 0 d
H3 H1+ 3 b 0.4036(5) 0.2737(5) 0.0651(5) 1. 0 d
H4 H1+ 3 b 0.36722(5) 0.1930(5) -0.1956(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S4+ 4.000
O2- -2.000
H1+ 1.000
|
1100081.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100081.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100081
loop_
_publ_author_name
'Bats, J W'
'Fuess, H'
'Elerman, Y'
_publ_section_title
;
Deformation density in magnesium sulfite hexahydrate.
;
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 552
_journal_page_last 557
_journal_volume 42
_journal_year 1986
_chemical_formula_structural 'Mg S O3 (H2 O)6'
_chemical_formula_sum 'H12 Mg O9 S'
_chemical_name_systematic 'Magnesium sulfite hexahydrate'
_space_group_IT_number 146
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'P 3*'
_symmetry_space_group_name_H-M 'R 3 :R'
_cell_angle_alpha 96.25(2)
_cell_angle_beta 96.25(2)
_cell_angle_gamma 96.25(2)
_cell_formula_units_Z 1
_cell_length_a 5.911(1)
_cell_length_b 5.911(1)
_cell_length_c 5.911(1)
_cell_volume 202.6
_exptl_crystal_density_meas 1.74(0)
_refine_ls_R_factor_all 0.038
_cod_original_sg_symbol_H-M 'R 3 R'
_cod_database_code 1100081
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 1 a 0. 0. 0. 1. 0 d
S1 S4+ 1 a -0.50281(19) -0.50281(19) -0.50281(19) 1. 0 d
O1 O2- 3 b -0.25489(10) -0.48273(11) -0.55929(11) 1. 0 d
O2 O2- 3 b -0.14488(10) -0.32975(10) 0.04913(10) 1. 0 d
O3 O2- 3 b 0.1232(1) 0.31789(10) -0.07641(11) 1. 0 d
H1 H1+ 3 b -0.1911(2) -0.3680(2) 0.1976(2) 1. 0 d
H2 H1+ 3 b -0.2743(2) -0.4036(2) -0.0663(2) 1. 0 d
H3 H1+ 3 b 0.0588(2) 0.4550(2) -0.0246(3) 1. 0 d
H4 H1+ 3 b 0.2683(2) 0.3659(2) -0.1398(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S4+ 4.000
O2- -2.000
H1+ 1.000
|
1100082.cif | #------------------------------------------------------------------------------
#$Date: 2016-11-14 06:39:14 +0200 (Mon, 14 Nov 2016) $
#$Revision: 188424 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100082.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100082
loop_
_publ_author_name
'Bats, J. W.'
'Fuess, H.'
'Elerman, Y.'
_publ_section_title
;
Deformation density in magnesium sulfite hexahydrate
;
_journal_issue 6
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 552
_journal_page_last 557
_journal_paper_doi 10.1107/S0108768186097719
_journal_volume 42
_journal_year 1986
_chemical_formula_structural 'Mg S O3 (H2 O)6'
_chemical_formula_sum 'H12 Mg O9 S'
_chemical_name_systematic 'Magnesium sulfite hexahydrate'
_space_group_IT_number 146
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'P 3*'
_symmetry_space_group_name_H-M 'R 3 :R'
_cell_angle_alpha 96.25(2)
_cell_angle_beta 96.25(2)
_cell_angle_gamma 96.25(2)
_cell_formula_units_Z 1
_cell_length_a 5.911(1)
_cell_length_b 5.911(1)
_cell_length_c 5.911(1)
_cell_volume 202.6
_exptl_crystal_density_meas 1.74(0)
_refine_ls_R_factor_all 0.018
_cod_original_sg_symbol_H-M 'R 3 R'
_cod_database_code 1100082
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 1 a 0. 0. 0. 1. 0 d
S1 S4+ 1 a -0.50313(3) -0.50313(3) -0.50313(3) 1. 0 d
O1 O2- 3 b -0.25462(5) -0.48274(5) -0.55935(5) 1. 0 d
O2 O2- 3 b -0.14493(4) -0.32984(4) 0.04902(5) 1. 2 d
O3 O2- 3 b 0.12289(5) 0.31765(4) -0.07661(5) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S4+ 4.000
O2- -2.000
|
1100083.cif | #------------------------------------------------------------------------------
#$Date: 2016-11-14 04:19:24 +0200 (Mon, 14 Nov 2016) $
#$Revision: 188422 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100083.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100083
loop_
_publ_author_name
'Bats, J. W.'
'Fuess, H.'
'Elerman, Y.'
_publ_section_title
;
Deformation density in magnesium sulfite hexahydrate
;
_journal_issue 6
_journal_name_full 'Acta Crystallographica B (39,1983-)'
_journal_page_first 552
_journal_page_last 557
_journal_paper_doi 10.1107/S0108768186097719
_journal_volume 42
_journal_year 1986
_chemical_formula_structural 'Mg S O3 (H2 O)6'
_chemical_formula_sum 'H12 Mg O9 S'
_chemical_name_systematic 'Magnesium sulfite hexahydrate'
_space_group_IT_number 146
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'P 3*'
_symmetry_space_group_name_H-M 'R 3 :R'
_cell_angle_alpha 96.25(2)
_cell_angle_beta 96.25(2)
_cell_angle_gamma 96.25(2)
_cell_formula_units_Z 1
_cell_length_a 5.911(1)
_cell_length_b 5.911(1)
_cell_length_c 5.911(1)
_cell_volume 202.6
_exptl_crystal_density_meas 1.74(0)
_refine_ls_R_factor_all 0.017
_cod_original_sg_symbol_H-M 'R 3 R'
_cod_database_code 1100083
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 1 a 0. 0. 0. 1. 0 d
S1 S4+ 1 a -0.50312(2) -0.50312(2) -0.50312(2) 1. 0 d
O1 O2- 3 b -0.25463(5) -0.48277(4) -0.55934(4) 1. 0 d
O2 O2- 3 b -0.14468(5) -0.32982(4) 0.04906(4) 1. 2 d
O3 O2- 3 b 0.12283(4) 0.31762(5) -0.07655(5) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S4+ 4.000
O2- -2.000
|
1100084.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100084.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100084
loop_
_publ_author_name
'Simonov, M A'
'Troyanov, S I'
'Kemnitz, E'
'Haas, D'
'Kammler, M'
_publ_section_title 'Crystal structure of Mg (H S O~4~)~2~'
_journal_name_full Kristallografiya
_journal_page_first 1220
_journal_page_last 1221
_journal_volume 31
_journal_year 1986
_chemical_formula_structural 'Mg (H S O4)2'
_chemical_formula_sum 'H2 Mg O8 S2'
_chemical_name_systematic 'Magnesium bis(hydrogensulfate)'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 99.90(6)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.299(6)
_cell_length_b 8.273(8)
_cell_length_c 4.940(3)
_cell_volume 293.9
_refine_ls_R_factor_all 0.03
_cod_database_code 1100084
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 2 a 0. 0. 0. 1. 0 d
S1 S6+ 4 e 0.23456(3) 0.17272(3) 0.56458(5) 1. 0 d
O1 O2- 4 e 0.2045(1) 0.8401(1) 0.9251(2) 1. 0 d
O2 O2- 4 e 0.0809(1) 0.1509(1) 0.7114(2) 1. 0 d
O3 O2- 4 e 0.0934(1) 0.5808(1) 0.7787(2) 1. 0 d
O4 O2- 4 e 0.1974(1) 0.1098(1) 0.2885(2) 1. 0 d
H1 H1+ 4 e 0.110(3) 0.500(2) 0.753(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S6+ 6.000
O2- -2.000
H1+ 1.000
|
1100085.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100085.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100085
loop_
_publ_author_name
'Troyanov, S I'
'Merinov, B V'
'Verin, I P'
'Kemnitz, E'
'Hass, D'
_publ_section_title
;
Crystal structure of acid magnesium sulphate
Mg:SO~3~(OH):~2~:SO~2~(OH)~2~:~2~
;
_journal_name_full Kristallografiya
_journal_page_first 852
_journal_page_last 855
_journal_volume 35
_journal_year 1990
_chemical_formula_structural 'Mg (H S O4)2 (H2 S O4)2'
_chemical_formula_sum 'H6 Mg O16 S4'
_chemical_name_systematic
;
Magnesium bis(hydrogensulfate) bis(sulfuric acid)
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 104.19(6)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.091(4)
_cell_length_b 15.329(6)
_cell_length_c 7.882(6)
_cell_volume 596.3
_refine_ls_R_factor_all 0.061
_cod_database_code 1100085
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 2 a 0. 0. 0. 1. 0 d
S1 S6+ 4 e 0.4219(3) 0.0845(1) 0.7652(2) 1. 0 d
S2 S6+ 4 e 0.1242(3) 0.8340(1) 0.7496(2) 1. 0 d
O1 O2- 4 e 0.3841(8) 0.3220(3) 0.2244(6) 1. 0 d
O2 O2- 4 e 0.2940(9) 0.4574(3) 0.0877(6) 1. 0 d
O3 O2- 4 e 0.2961(7) 0.9396(3) 0.1900(6) 1. 0 d
O4 O2- 4 e 0.7176(7) 0.9422(3) 0.1048(6) 1. 0 d
O5 O2- 4 e 0.0224(8) 0.1082(2) 0.1641(6) 1. 0 d
O6 O2- 4 e 0.2780(8) 0.6277(3) 0.1397(6) 1. 0 d
O7 O2- 4 e 0.9316(8) 0.7304(3) 0.1338(6) 1. 0 d
O8 O2- 4 e 0.6969(9) 0.2196(3) 0.1049(6) 1. 0 d
H1 H1+ 4 e 0.598(11) 0.264(4) 0.120(8) 1. 0 d
H2 H1+ 4 e 0.846(9) 0.760(3) 0.177(7) 1. 0 d
H3 H1+ 4 e 0.286(10) 0.506(3) 0.068(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S6+ 6.000
O2- -2.000
H1+ 1.000
|
1100086.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100086.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100086
loop_
_publ_author_name
'Worzala, H'
'Schneider, M'
'Kemnitz, E'
'Trojanov, S I'
_publ_section_title
;
Ueber die Bildung und Kristallstruktur von Mg(HSO~4~)~2~ * H~2~O
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 167
_journal_page_last 171
_journal_paper_doi 10.1002/zaac.19915960122
_journal_volume 596
_journal_year 1991
_chemical_formula_structural 'Mg (H S O4)2 (H2 O)'
_chemical_formula_sum 'H4 Mg O9 S2'
_chemical_name_systematic 'Magnesium hydrogensulfate hydrate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 101.33(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.623(2)
_cell_length_b 5.014(1)
_cell_length_c 15.428(3)
_cell_volume 654.0
_refine_ls_R_factor_all 0.04
_cod_database_code 1100086
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
S1 S6+ 4 e 0.6320(1) 0.2597(3) 0.1011(1) 1. 0 d
S2 S6+ 4 e 1.1129(1) -0.2548(4) 0.1106(1) 1. 0 d
Mg1 Mg2+ 4 e 0.7469(2) -0.2474(6) -0.0115(1) 1. 0 d
O1 O2- 4 e 0.7367(5) 0.0875(9) 0.0637(3) 1. 0 d
O2 O2- 4 e 0.6382(4) 0.5345(9) 0.0734(3) 1. 0 d
O3 O2- 4 e 0.4712(4) 0.1571(9) 0.0900(3) 1. 0 d
O4 O2- 4 e 0.6893(4) 0.251(1) 0.2025(2) 1. 0 d
O5 O2- 4 e 0.9570(4) -0.3410(9) 0.0689(3) 1. 0 d
O6 O2- 4 e 0.7641(4) 0.4321(9) -0.0933(3) 1. 0 d
O7 O2- 4 e 0.8551(5) -0.0227(9) -0.0951(3) 1. 0 d
O8 O2- 4 e 0.3797(5) 0.241(1) 0.2880(2) 1. 0 d
O9 O2- 4 e 0.9968(5) -0.2791(9) -0.2584(3) 1. 0 d
H1 H1+ 4 e 0.73(1) -0.22(3) 0.275(6) 1. 0 d
H2 H1+ 4 e 0.415(7) 0.09(1) 0.272(4) 1. 0 d
H3 H1+ 4 e 0.47(1) -0.20(3) 0.187(6) 1. 0 d
H4 H1+ 4 e 0.44(1) -0.32(3) 0.269(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S6+ 6.000
Mg2+ 2.000
O2- -2.000
H1+ 1.000
|
1100087.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100087.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100087
loop_
_publ_author_name
'Bregeault, J M'
'Herpin, P'
'Manoli, J M'
'Pannetier, G'
_publ_section_title
;
Affinement de la structure de la Kieserite Mg (S O4) (H2 O)
;
_journal_name_full
;
Bulletin de la Societe Chimique de France (Vol=Year)
;
_journal_page_first 4243
_journal_page_last 4248
_journal_volume 1970
_journal_year 1970
_chemical_formula_structural 'Mg (S O4) (H2 O)'
_chemical_formula_sum 'H2 Mg O5 S'
_chemical_name_mineral Kieserite
_chemical_name_systematic 'Magnesium sulfate hydrate'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 117.683
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.891
_cell_length_b 7.624
_cell_length_c 7.645
_cell_volume 355.7
_exptl_crystal_density_meas 2.57
_refine_ls_R_factor_all 0.057
_cod_database_code 1100087
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 4 b 0. 0.5 0. 1. 0 d
S1 S6+ 4 e 0. 0.1548(2) 0.25 1. 0 d
O1 O2- 8 f 0.1755(9) 0.0445(5) 0.3942(6) 1. 0 d
O2 O2- 8 f 0.0895(9) 0.2667(5) 0.1485(6) 1. 0 d
O3 O2- 4 e 0. 0.6366(7) 0.25 1. 0 d
H1 H1+ 8 f 0.125(20) 0.708(13) 0.298(15) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S6+ 6.000
O2- -2.000
H1+ 1.000
|
1100088.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100088.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100088
loop_
_publ_author_name
'Leonhardt, J'
'Weiss, R'
_publ_section_title
;
Das Kristallgitter des Kieserits Mg S O4 H2 O
;
_journal_name_full Naturwissenschaften
_journal_page_first 338
_journal_page_last 339
_journal_volume 44
_journal_year 1957
_chemical_formula_structural 'Mg (S O4) (H2 O)'
_chemical_formula_sum 'H2 Mg O5 S'
_chemical_name_mineral Kieserite
_chemical_name_systematic 'Magnesium sulfate hydrate'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 117.72
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.886
_cell_length_b 7.61
_cell_length_c 7.63
_cell_volume 353.9
_exptl_crystal_density_meas 2.57
_cod_database_code 1100088
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 4 b 0. 0.5 0. 1. 0 d
S1 S6+ 4 e 0. 0.158 0.25 1. 0 d
O1 O2- 4 e 0. 0.64 0.25 1. 2 d
O2 O2- 8 f 0.113 0.273 0.167 1. 0 d
O3 O2- 8 f 0.167 0.043 0.413 1. 0 d
H1 H1+ 8 f -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S6+ 6.000
O2- -2.000
H1+ 1.000
|
1100089.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-09 03:17:55 +0300 (Sat, 09 Sep 2017) $
#$Revision: 200381 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100089.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100089
loop_
_publ_author_name
'Ferraris, Giovanni'
'Jones, Derry W.'
'Yerkess, Jack'
_publ_section_title
;
Refinement of the crystal structure of magnesium sulphate heptahydrate
(epsomite) by neutron diffraction
;
_journal_coden_ASTM JCDTBI
_journal_issue 8
_journal_name_full
;
Journal of the Chemical Society, Dalton Transactions: Inorganic
Chemistry (1972-1999)
;
_journal_page_first 816
_journal_page_last 821
_journal_paper_doi 10.1039/dt9730000816
_journal_volume 1973
_journal_year 1973
_chemical_formula_moiety 'Mg S O4, 7(H2 O)'
_chemical_formula_sum 'H14 Mg O11 S'
_chemical_name_mineral Epsomite
_chemical_name_systematic 'Magnesium sulfate heptahydrate'
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.868(10)
_cell_length_b 11.996(10)
_cell_length_c 6.857(7)
_cell_volume 976.2
_exptl_crystal_density_meas 1.68
_cod_depositor_comments
;
Adding the _chemical_formula_moiety and _chemical_formula_sum data items.
Antanas Vaitkus,
2017-09-09
;
_cod_database_code 1100089
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 4 a 0.4226(3) 0.1060(3) 0.0392(6) 1. 0 d
S1 S6+ 4 a 0.7259(5) 0.1835(6) 0.4909(9) 1. 0 d
O1 O2- 4 a 0.6857(4) 0.0747(3) 0.4266(7) 1. 0 d
O2 O2- 4 a 0.8498(2) 0.1869(4) 0.4835(6) 1. 0 d
O3 O2- 4 a 0.6884(3) 0.2063(4) 0.6908(6) 1. 0 d
O4 O2- 4 a 0.6807(3) 0.2722(3) 0.3617(6) 1. 0 d
O5 O2- 4 a 0.2651(3) 0.1743(4) 0.0026(7) 1. 0 d
O6 O2- 4 a 0.4724(3) 0.2478(3) 0.1990(5) 1. 0 d
O7 O2- 4 a 0.4696(3) 0.1775(4) -0.2214(6) 1. 0 d
O8 O2- 4 a 0.5828(3) 0.0462(4) 0.0787(7) 1. 0 d
O9 O2- 4 a 0.3760(3) -0.0387(3) -0.1118(6) 1. 0 d
O10 O2- 4 a 0.3621(4) 0.0342(3) 0.2929(6) 1. 0 d
O11 O2- 4 a 0.4908(4) 0.4375(4) 0.9383(6) 1. 0 d
H1 H1+ 4 a 0.2346(6) 0.2215(6) 0.1058(11) 1. 0 d
H2 H1+ 4 a 0.2377(5) 0.1990(7) -0.1222(11) 1. 0 d
H3 H1+ 4 a 0.4216(5) 0.2719(6) 0.3044(12) 1. 0 d
H4 H1+ 4 a 0.5478(5) 0.2518(5) 0.2596(10) 1. 0 d
H5 H1+ 4 a 0.4236(5) 0.2222(6) -0.3062(11) 1. 0 d
H6 H1+ 4 a 0.5479(5) 0.1842(6) -0.2569(9) 1. 0 d
H7 H1+ 4 a 0.6271(6) 0.0574(6) 0.1934(12) 1. 0 d
H8 H1+ 4 a 0.6139(8) -0.0176(9) 0.0170(15) 1. 0 d
H9 H1+ 4 a 0.3668(5) -0.1065(6) -0.0357(12) 1. 0 d
H10 H1+ 4 a 0.4217(7) -0.0541(6) -0.2239(13) 1. 0 d
H11 H1+ 4 a 0.2840(6) 0.0262(7) 0.3207(11) 1. 0 d
H12 H1+ 4 a 0.4067(7) 0.0001(6) 0.3926(11) 1. 0 d
H13 H1+ 4 a 0.4252(7) 0.4834(7) 0.9562(12) 1. 0 d
H14 H1+ 4 a 0.4746(7) 0.3681(7) 1.0014(15) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S6+ 6.000
O2- -2.000
H1+ 1.000
|
1100090.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-09 03:29:59 +0300 (Sat, 09 Sep 2017) $
#$Revision: 200382 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100090.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100090
loop_
_publ_author_name
'Baur, W. H.'
_publ_section_title
;
On the crystal chemistry of salt hydrates. II. A neutron
diffraction study of MgSO~4~.4H~2~O
;
_journal_coden_ASTM ACCRA9
_journal_issue 7
_journal_name_full 'Acta Crystallographica'
_journal_page_first 863
_journal_page_last 869
_journal_paper_doi 10.1107/S0365110X64002304
_journal_volume 17
_journal_year 1964
_chemical_formula_moiety 'Mg S O4, 4(H2 O)'
_chemical_formula_sum 'H8 Mg O8 S'
_chemical_name_mineral Starkeyite
_chemical_name_systematic 'Magnesium sulfate tetrahydrate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 90.85(17)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.922(6)
_cell_length_b 13.604(4)
_cell_length_c 7.905(5)
_cell_volume 636.8
_exptl_crystal_density_meas 2.01
_refine_ls_R_factor_all 0.086
_cod_depositor_comments
;
Adding the _chemical_formula_moiety and _chemical_formula_sum data items.
Antanas Vaitkus,
2017-09-09
;
_cod_database_code 1100090
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 4 e 0.0691(4) 0.1030(2) 0.2216(3) 1. 0 d
S1 S6+ 4 e 0.1957(3) 0.1070(1) 0.8263(2) 1. 0 d
O1 O2- 4 e 0.0074(6) 0.0460(2) 0.7601(4) 1. 0 d
O2 O2- 4 e 0.2482(7) 0.0774(2) 0.0011(4) 1. 0 d
O3 O2- 4 e 0.3975(8) 0.0913(3) 0.7218(5) 1. 0 d
O4 O2- 4 e 0.1290(6) 0.2106(2) 0.8148(5) 1. 0 d
O5 O2- 4 e 0.3583(9) 0.0740(3) 0.3589(5) 1. 0 d
O6 O2- 4 e 0.7716(7) 0.1395(3) 0.0914(5) 1. 0 d
O7 O2- 4 e 0.8974(8) 0.1282(3) 0.4412(5) 1. 0 d
O8 O2- 4 e 0.1752(7) 0.2482(3) 0.2222(6) 1. 0 d
H1 H1+ 4 e 0.3726(23) 0.0851(8) 0.4797(13) 1. 0 d
H2 H1+ 4 e 0.4580(16) 0.0232(9) 0.3246(12) 1. 0 d
H3 H1+ 4 e 0.6802(23) 0.1904(11) 0.1417(20) 1. 0 d
H4 H1+ 4 e 0.6819(29) 0.0943(12) 0.0330(29) 1. 0 d
H5 H1+ 4 e 0.8018(23) 0.1855(8) 0.4560(16) 1. 0 d
H6 H1+ 4 e 0.9207(20) 0.0980(9) 0.5533(12) 1. 0 d
H7 H1+ 4 e 0.3167(18) 0.2645(8) 0.2753(18) 1. 0 d
H8 H1+ 4 e 0.5771(20) 0.1938(6) 0.7249(12) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S6+ 6.000
O2- -2.000
H1+ 1.000
|
1100091.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100091.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100091
loop_
_publ_author_name
'Baur, W H'
_publ_section_title
;
On the Crystal Chemistry of Salt Hydrates. IV. The Refinement of the
Crystal Structure of Mg S O4 (H2 O)7 (Epsomite)
;
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 1361
_journal_page_last 1369
_journal_paper_doi 10.1107/S0365110X64003449
_journal_volume 17
_journal_year 1964
_chemical_formula_structural 'Mg S O4 (H2 O)7'
_chemical_formula_sum 'H14 Mg O11 S'
_chemical_name_mineral Epsomite
_chemical_name_systematic 'Magnesium sulfate heptahydrate'
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.868(10)
_cell_length_b 11.996(10)
_cell_length_c 6.857(7)
_cell_volume 976.2
_exptl_crystal_density_meas 1.68
_refine_ls_R_factor_all 0.057
_cod_database_code 1100091
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 4 a 0.4229(1) 0.1063(1) 0.0340(2) 1. 0 d
S1 S6+ 4 a 0.7266(1) 0.1839(1) 0.4905(1) 1. 0 d
O1 O2- 4 a 0.6853(4) 0.0750(4) 0.4279(7) 1. 0 d
O2 O2- 4 a 0.8506(3) 0.1868(4) 0.4821(6) 1. 0 d
O3 O2- 4 a 0.6884(3) 0.2063(4) 0.6904(6) 1. 0 d
O4 O2- 4 a 0.6808(3) 0.2716(4) 0.3605(6) 1. 0 d
O5 O2- 4 a 0.2655(3) 0.1746(4) 0.0038(6) 1. 0 d
O6 O2- 4 a 0.4716(3) 0.2478(3) 0.1992(6) 1. 0 d
O7 O2- 4 a 0.4691(3) 0.1758(4) 0.7796(6) 1. 0 d
O8 O2- 4 a 0.5828(3) 0.0463(4) 0.0773(6) 1. 0 d
O9 O2- 4 a 0.3761(3) 0.9620(3) 0.8889(6) 1. 0 d
O10 O2- 4 a 0.3622(3) 0.0342(4) 0.2907(6) 1. 0 d
O11 O2- 4 a 0.4916(4) 0.4377(4) 0.9384(7) 1. 0 d
H1 H1+ 4 a 0.244(9) 0.229(10) 0.105(22) 1. 0 d
H2 H1+ 4 a 0.234(9) 0.206(10) 0.888(22) 1. 0 d
H3 H1+ 4 a 0.435(11) 0.27(1) 0.33(2) 1. 0 d
H4 H1+ 4 a 0.533(10) 0.246(10) 0.268(20) 1. 0 d
H5 H1+ 4 a 0.419(9) 0.234(9) 0.664(21) 1. 0 d
H6 H1+ 4 a 0.549(9) 0.188(9) 0.755(20) 1. 0 d
H7 H1+ 4 a 0.632(10) 0.055(11) 0.212(21) 1. 0 d
H8 H1+ 4 a 0.60(1) 0.983(11) 0.025(20) 1. 0 d
H9 H1+ 4 a 0.356(10) 0.906(10) 0.961(18) 1. 0 d
H10 H1+ 4 a 0.428(9) 0.946(10) 0.768(21) 1. 0 d
H11 H1+ 4 a 0.281(11) 0.033(11) 0.32(2) 1. 0 d
H12 H1+ 4 a 0.385(11) 0.008(10) 0.414(20) 1. 0 d
H13 H1+ 4 a 0.431(10) 0.492(11) 0.975(20) 1. 0 d
H14 H1+ 4 a 0.465(10) 0.370(11) 0.008(19) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S6+ 6.000
O2- -2.000
H1+ 1.000
|
1100092.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100092.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100092
loop_
_publ_author_name
'Bregeault, J M'
'Herpin, P'
'Coing-Boyat, J'
_journal_name_full
;
Bulletin de la Societe Chimique de France (Vol=Year)
;
_journal_page_first 2247
_journal_page_last 2250
_journal_volume 1972
_journal_year 1972
_chemical_formula_structural 'Mg S O4 (H2 O)7'
_chemical_name_mineral Kieserite
_chemical_name_systematic 'Magnesium sulfate hydrate'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 117.68
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.891
_cell_length_b 7.624
_cell_length_c 7.645
_cell_volume 355.7
_exptl_crystal_density_meas 2.57
_refine_ls_R_factor_all 0.048
_cod_database_code 1100092
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 4 b 0. 0.5 0. 1. 0 d
S1 S6+ 4 e 0. 0.1548(5) 0.25 1. 0 d
O1 O2- 8 f 0.1755(9) 0.0445(5) 0.3942(6) 1. 0 d
O2 O2- 8 f 0.0895(9) 0.2667(5) 0.1485(6) 1. 0 d
O3 O2- 4 e 0. 0.6366(7) 0.25 1. 2 d
H1 H1+ 8 f 0.132(4) 0.7085(40) 0.2945(30) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S6+ 6.000
O2- -2.000
H1+ 1.000
|