file_name stringlengths 11 11 | content stringlengths 1.16k 56.6M |
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1007019.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007019.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_1007019
loop_
_publ_author_name
'Boudjada, A'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure cristalline d'un monophosphate acide mixte de nickel-sodium
tetrahydrate Na~2~ Ni H~8~ (P O~4~)~4~ (H~2~ O)~4~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 17
_journal_page_last 20
_journal_paper_doi 10.1107/S0567740878002216
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'NA2 NI H8 (P O4)4 (H2 O)4'
_chemical_formula_sum 'H16 Na2 Ni O20 P4'
_chemical_name_systematic
;
Nickel disodium tetrakis(dihydrogenphosphate) 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 100.2(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.10(2)
_cell_length_b 10.71(2)
_cell_length_c 7.224(5)
_cell_volume 845.2
_refine_ls_R_factor_all 0.036
_cod_database_code 1007019
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
Ni1 Ni2+ 2 a 0. .00000(77) .00000(156) 1. 0 d
Na1 Na1+ 4 e 0.54066(11) 0.17130(11) 0.24618(16) 1. 0 d
P1 P5+ 4 e 0.08091(6) 0.26109(6) 0.26036(9) 1. 0 d
P2 P5+ 4 e 0.71749(6) 0.45432(6) 0.26068(9) 1. 0 d
O1 O2- 4 e 0.49005(18) 0.82958(19) 0.10119(26) 1. 0 d
O2 O2- 4 e 0.21145(17) 0.24645(18) 0.36102(26) 1. 0 d
O3 O2- 4 e 0.48336(19) 0.64039(18) 0.30248(28) 1. 0 d
O4 O2- 4 e 0.42365(20) 0.84738(19) 0.41696(27) 1. 0 d
O5 O2- 4 e 0.63632(21) 0.53862(22) 0.10813(29) 1. 0 d
O6 O2- 4 e 0.67346(18) 0.46914(19) 0.44572(26) 1. 0 d
O7 O2- 4 e 0.80756(19) 0.81570(19) 0.30182(28) 1. 0 d
O8 O2- 4 e 0.84924(17) 0.48506(18) 0.26184(29) 1. 0 d
O9 O2- 4 e 0.14832(18) 0.56088(18) 0.24155(29) 1. 2 d
O10 O2- 4 e 0.08227(17) 0.87216(18) 0.21549(27) 1. 2 d
H1 H1+ 4 e -1. -1. -1. 8. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
Na1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007020.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007020.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_1007020
loop_
_publ_author_name
'Silvestre, J P'
'Durif, A'
_publ_section_title
;
Structure cristalline du molybdo-perrhenate de potassium K~3~ (Mo
O~4~) (Re O~4~)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 97
_journal_page_last 100
_journal_paper_doi 10.1016/S0022-4596(78)90187-1
_journal_volume 24
_journal_year 1978
_chemical_formula_structural 'K3 (MO O4) (RE O4)'
_chemical_formula_sum 'K3 Mo O8 Re'
_chemical_name_systematic 'Tripotassium molybdate tetraoxorhenate(VII)'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 116.28(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.49(1)
_cell_length_b 6.059(5)
_cell_length_c 7.892(5)
_cell_volume 449.8
_refine_ls_R_factor_all 0.064
_cod_database_code 1007020
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-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
Mo1 Mo6+ 4 i 0.09773(5) 0. 0.29334(9) 0.5 0 d
Re1 Re7+ 4 i 0.09773(5) 0. 0.29334(9) 0.5 0 d
K1 K1+ 2 d 0.5 0. 0.5 1. 0 d
K2 K1+ 4 i 0.69645(24) 0. 0.08856(31) 1. 0 d
O1 O2- 4 i 0.17397(127) 0. 0.53622(94) 1. 0 d
O2 O2- 8 j 0.49013(65) 0.26528(99) 0.20367(122) 1. 0 d
O3 O2- 4 i 0.22493(90) 0. 0.20331(156) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
Re7+ 7.000
K1+ 1.000
O2- -2.000
|
1007021.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007021.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_1007021
loop_
_publ_author_name
'Durif, A'
'Tordjman, I'
'Masse, R'
'Guitel, J C'
_publ_section_title
;
Structure cristalline du nitro-phosphate mercureux: Hg~4~ P O~4~ N
O~3~ (H~2~ O)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 101
_journal_page_last 105
_journal_paper_doi 10.1016/S0022-4596(78)90188-3
_journal_volume 24
_journal_year 1978
_chemical_formula_structural 'HG4 P O4 N O3 (H2 O)'
_chemical_formula_sum 'H2 Hg4 N O8 P'
_chemical_name_systematic 'Tetramercury(I) nitrate phosphate 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 91.2(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 18.38(9)
_cell_length_b 8.258(3)
_cell_length_c 5.952(2)
_cell_volume 903.2
_exptl_crystal_density_meas 7.1
_refine_ls_R_factor_all 0.058
_cod_database_code 1007021
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
Hg1 Hg1+ 4 e 0.77047(7) 0.5398(1) 0.0370(2) 1. 0 d
Hg2 Hg1+ 4 e 0.43128(8) 0.9171(2) 0.8254(2) 1. 0 d
Hg3 Hg1+ 4 e 0.54060(8) 0.8011(2) 0.3117(2) 1. 0 d
Hg4 Hg1+ 4 e 0.76661(7) -0.0004(2) 0.0648(2) 1. 0 d
P1 P5+ 4 e 0.3647(4) 0.7202(9) 0.238(1) 1. 0 d
N1 N5+ 4 e 0.373(2) 0.245(4) 0.240(4) 1. 0 d
O1 O2- 4 e 0.098(1) 0.204(3) 0.496(4) 1. 0 d
O2 O2- 4 e 0.420(1) 0.717(3) 0.437(4) 1. 0 d
O3 O2- 4 e 0.186(1) 0.073(2) 0.242(3) 1. 0 d
O4 O2- 4 e 0.179(1) 0.384(3) 0.259(3) 1. 0 d
O5 O2- 4 e 0.344(1) 0.246(3) 0.048(4) 1. 0 d
O6 O2- 4 e 0.340(1) 0.231(3) 0.413(3) 1. 0 d
O7 O2- 4 e 0.444(1) 0.260(4) 0.239(4) 1. 0 d
O8 O2- 4 e 0.438(2) 0.462(3) 0.712(3) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg1+ 1.000
P5+ 5.000
N5+ 5.000
O2- -2.000
H1+ 1.000
|
1007022.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007022.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_1007022
loop_
_publ_author_name
'Seethanen, D'
'Durif, A'
_publ_section_title
;
Structure cristalline du trimetaphosphate de baryum-potassium
monohydrate: Ba K P~3~ O~9~ (H~2~ O)
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1091
_journal_page_last 1093
_journal_paper_doi 10.1107/S0567740878004987
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'BA K P3 O9 (H2 O)'
_chemical_formula_sum 'Ba H2 K O10 P3'
_chemical_name_systematic 'Barium potassium cyclo-triphosphate 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 95.24(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.34(1)
_cell_length_b 17.77(2)
_cell_length_c 7.18(1)
_cell_volume 932.6
_refine_ls_R_factor_all 0.064
_cod_original_formula_sum 'H2 Ba K O10 P3'
_cod_database_code 1007022
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
Ba1 Ba2+ 4 e 0.2356(4) 0.0445(2) 0.1420(4) 1. 0 d
K1 K1+ 4 e 0.3962(15) 0.2459(6) 0.4882(14) 1. 0 d
P1 P5+ 4 e 0.2548(16) 0.3919(6) 0.8079(15) 1. 0 d
P2 P5+ 4 e 0.3852(17) 0.2509(7) 0.9935(17) 1. 0 d
P3 P5+ 4 e 0.0437(16) 0.1053(7) 0.6172(17) 1. 0 d
O1 O2- 4 e 0.2428(42) 0.3040(15) 0.8697(44) 1. 0 d
O2 O2- 4 e 0.3617(38) 0.4284(13) -0.0015(36) 1. 0 d
O3 O2- 4 e 0.4750(38) 0.3092(17) 0.1529(39) 1. 0 d
O4 O2- 4 e 0.0637(40) 0.4200(15) 0.7914(42) 1. 0 d
O5 O2- 4 e 0.3668(46) 0.3982(19) 0.6427(44) 1. 0 d
O6 O2- 4 e 0.5275(42) 0.2230(18) 0.8809(44) 1. 0 d
O7 O2- 4 e 0.2694(37) 0.1972(15) 0.0881(35) 1. 0 d
O8 O2- 4 e 0.0432(41) 0.0638(17) 0.7944(42) 1. 0 d
O9 O2- 4 e 0.7047(39) 0.3957(17) 0.0064(41) 1. 0 d
O10 O2- 4 e 0.4983(41) 0.0729(16) 0.0831(42) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
K1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007023.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007023.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_1007023
loop_
_publ_author_name
'Brunel-Lauegt, M'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure cristalline de Cu~4~ (P O~4~)~2~ O
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 39
_journal_page_last 47
_journal_paper_doi 10.1016/0022-4596(78)90041-5
_journal_volume 25
_journal_year 1978
_chemical_formula_structural 'CU4 (P O4)2 O'
_chemical_formula_sum 'Cu4 O9 P2'
_chemical_name_systematic 'Copper oxide bis(phosphate)'
_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 113.68(2)
_cell_angle_beta 81.56(2)
_cell_angle_gamma 105.77(2)
_cell_formula_units_Z 2
_cell_length_a 7.528(2)
_cell_length_b 8.090(2)
_cell_length_c 6.272(1)
_cell_volume 336.3
_exptl_crystal_density_meas 4.5
_refine_ls_R_factor_all 0.041
_cod_database_code 1007023
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
Cu1 Cu2+ 2 i 0.1277(2) 0.2631(1) 0.3556(2) 1. 0 d
Cu2 Cu2+ 2 i 0.6683(1) 0.4384(1) 0.7839(2) 1. 0 d
Cu3 Cu2+ 2 i 0.8940(1) 0.7435(1) 0.1282(2) 1. 0 d
Cu4 Cu2+ 2 i 0.6185(1) 0.9140(1) 0.0653(2) 1. 0 d
P1 P5+ 2 i 0.7360(3) 0.3494(3) 0.2204(3) 1. 0 d
P2 P5+ 2 i 0.2155(3) 0.9195(3) 0.4193(3) 1. 0 d
O1 O2- 2 i 0.2740(7) 0.2949(7) 0.0951(9) 1. 0 d
O2 O2- 2 i 0.0319(8) 0.7606(8) 0.3786(10) 1. 0 d
O3 O2- 2 i 0.5847(7) 0.1681(8) 0.1539(9) 1. 0 d
O4 O2- 2 i 0.7800(8) 0.9661(8) 0.3168(10) 1. 0 d
O5 O2- 2 i 0.2046(8) 0.0348(8) 0.2855(10) 1. 0 d
O6 O2- 2 i 0.3771(7) 0.8268(7) 0.3307(9) 1. 0 d
O7 O2- 2 i 0.7019(9) 0.4735(8) 0.1051(10) 1. 0 d
O8 O2- 2 i 0.9282(8) 0.3092(9) 0.1538(11) 1. 0 d
O9 O2- 2 i 0.2740(8) 0.5373(8) 0.5145(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
P5+ 5.000
O2- -2.000
|
1007024.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007024.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_1007024
loop_
_publ_author_name
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure de la forme triclinique du monophosphate acide de baryum
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1671
_journal_page_last 1672
_journal_paper_doi 10.1107/S0567740878006287
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'BA (H2 P O4)2'
_chemical_formula_sum 'Ba H4 O8 P2'
_chemical_name_systematic 'Barium dihydrogenphosphate'
_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 109.36(8)
_cell_angle_beta 104.46(8)
_cell_angle_gamma 96.00(8)
_cell_formula_units_Z 2
_cell_length_a 8.032(5)
_cell_length_b 7.013(5)
_cell_length_c 7.202(5)
_cell_volume 362.7
_refine_ls_R_factor_all 0.033
_cod_original_formula_sum 'H4 Ba O8 P2'
_cod_database_code 1007024
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
Ba1 Ba2+ 2 i 0.09233(4) 0.26660(4) 0.29441(4) 1. 0 d
P1 P5+ 2 i 0.4230(2) 0.7101(2) 0.8014(2) 1. 0 d
P2 P5+ 2 i 0.0966(2) 0.7601(2) 0.2755(2) 1. 0 d
O1 O2- 2 i 0.2207(6) 0.6134(7) 0.2002(7) 1. 1 d
O2 O2- 2 i -0.0160(6) 0.1558(6) 0.8835(6) 1. 0 d
O3 O2- 2 i 0.0162(5) 0.3609(6) 0.6498(6) 1. 0 d
O4 O2- 2 i 0.3846(5) 0.1679(6) 0.1513(6) 1. 1 d
O5 O2- 2 i 0.2154(6) 0.9600(6) 0.4632(6) 1. 1 d
O6 O2- 2 i 0.2919(5) 0.8498(6) 0.7927(6) 1. 0 d
O7 O2- 2 i 0.4230(6) 0.6361(7) -0.0224(7) 1. 1 d
O8 O2- 2 i 0.3904(6) 0.5305(6) 0.5953(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007025.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007025.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_1007025
loop_
_publ_author_name
'Tordjman, I'
'Durif, A'
'Averbuch-Pouchot, M T'
'Guitel, J C'
_publ_section_title
;
Structure cristalline du monophosphate de zinc-potassium: Zn~2~ K H (P
O~4~)~2~ (H~2~ O)~2.5~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1143
_journal_page_last 1148
_journal_paper_doi 10.1107/S0567740875004682
_journal_volume 31
_journal_year 1975
_chemical_formula_structural 'ZN2 K H (P O4)2 (H2 O)2.5'
_chemical_formula_sum 'H6 K O10.5 P2 Zn2'
_chemical_name_systematic
;
Zinc potassium hydrogenbis(phosphate) hydrate (2/1/1/2.5)
;
_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 102.21(1)
_cell_angle_beta 113.35(1)
_cell_angle_gamma 95.92(1)
_cell_formula_units_Z 4
_cell_length_a 9.109(2)
_cell_length_b 13.543(2)
_cell_length_c 8.814(2)
_cell_volume 954.3
_refine_ls_R_factor_all 0.06
_cod_database_code 1007025
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
Zn1 Zn2+ 2 i 0.6079(2) 0.5427(1) 0.4134(2) 1. 0 d
Zn2 Zn2+ 2 i 0.7377(2) 0.7327(1) 0.9874(2) 1. 0 d
Zn3 Zn2+ 2 i 0.9664(2) 0.0346(1) 0.2608(2) 1. 0 d
Zn4 Zn2+ 2 i 0.8528(2) 0.3605(1) 0.0133(2) 1. 0 d
K1 K1+ 2 i 0.9546(4) 0.3369(2) 0.6463(4) 1. 0 d
K2 K1+ 2 i 0.6159(4) 0.8827(2) 0.6738(4) 1. 0 d
P1 P5+ 2 i 0.7866(3) 0.5303(2) 0.8146(3) 1. 0 d
P2 P5+ 2 i 0.7776(4) 0.8656(2) 0.3504(4) 1. 0 d
P3 P5+ 2 i 0.9474(3) 0.1416(2) 0.9771(3) 1. 0 d
P4 P5+ 2 i 0.6498(4) 0.3242(2) 0.2154(4) 1. 0 d
O1 O2- 2 i 0.6353(8) 0.5361(5) 0.6585(9) 1. 0 d
O2 O2- 2 i 0.7786(8) 0.4164(5) 0.8182(9) 1. 0 d
O3 O2- 2 i 0.9414(8) 0.5668(6) 0.7922(9) 1. 0 d
O4 O2- 2 i 0.7899(9) 0.5964(5) 0.9793(9) 1. 0 d
O5 O2- 2 i 0.5897(10) 0.8477(7) 0.3031(12) 1. 1 d
O6 O2- 2 i 0.8098(11) 0.7799(6) 0.2346(10) 1. 0 d
O7 O2- 2 i 0.8200(9) 0.9720(6) 0.3272(10) 1. 0 d
O8 O2- 2 i 0.8605(10) 0.8603(6) 0.5342(9) 1. 0 d
O9 O2- 2 i 0.8679(9) 0.2265(5) 0.9042(9) 1. 0 d
O10 O2- 2 i 0.8767(9) 0.1163(5) 0.1027(9) 1. 0 d
O11 O2- 2 i 0.8994(9) 0.0468(5) 0.8260(9) 1. 0 d
O12 O2- 2 i 0.1326(9) 0.1753(6) 0.077(1) 1. 0 d
O13 O2- 2 i 0.4816(9) 0.2558(6) 0.1506(11) 1. 0 d
O14 O2- 2 i 0.6869(10) 0.4102(6) 0.3706(11) 1. 0 d
O15 O2- 2 i 0.7844(9) 0.2589(6) 0.2829(10) 1. 0 d
O16 O2- 2 i 0.6676(10) 0.3605(7) 0.0698(10) 1. 0 d
O17 O2- 2 i 0.5721(10) 0.5726(6) 0.1782(10) 1. 2 d
O18 O2- 2 i 0.5105(10) 0.6799(6) 0.4713(10) 1. 0 d
O19 O2- 2 i 0.1596(9) 0.3574(6) 0.4823(10) 1. 0 d
O20 O2- 2 i 0.5581(12) 0.0304(8) 0.8957(14) 1. 0 d
O21 O2- 2 i 0.7147(12) 0.1319(8) 0.5300(12) 1. 0 d
H1 H1+ 2 i -1. -1. -1. 12. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
K1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007026.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007026.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_1007026
loop_
_publ_author_name
'Bagieu-Beucher, M'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure cristalline du trimetaphosphate d'argent monohydrate, Ag~3~
P~3~ O~9~ H~2~ O
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2264
_journal_page_last 2267
_journal_paper_doi 10.1107/S0567740875007364
_journal_volume 31
_journal_year 1975
_chemical_formula_structural 'AG3 P3 O9 H2 O'
_chemical_formula_sum 'Ag3 H2 O10 P3'
_chemical_name_systematic 'SILVER CYCLO-TRIPHOSPHATE HYDRATE'
_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 115.15(5)
_cell_angle_beta 115.15(5)
_cell_angle_gamma 88.93(5)
_cell_formula_units_Z 2
_cell_length_a 7.800(5)
_cell_length_b 7.796(5)
_cell_length_c 9.276(5)
_cell_volume 453.1
_refine_ls_R_factor_all 0.048
_cod_original_formula_sum 'H2 Ag3 O10 P3'
_cod_database_code 1007026
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
Ag1 Ag1+ 2 i 0.3461(1) 0.0051(1) 0.0649(1) 1. 0 d
Ag2 Ag1+ 2 i 0.0051(1) 0.3463(1) 0.0650(1) 1. 0 d
Ag3 Ag1+ 2 i 0.8183(1) 0.1817(1) 0.500(1) 1. 0 d
P1 P5+ 2 i 0.7122(3) 0.4463(3) 0.2754(3) 1. 0 d
P2 P5+ 2 i 0.4464(3) 0.7119(3) 0.2755(3) 1. 0 d
P3 P5+ 2 i 0.7947(3) 0.7950(3) 0.5983(3) 1. 0 d
O1 O2- 2 i 0.5024(8) 0.5023(8) 0.2086(8) 1. 0 d
O2 O2- 2 i 0.7985(8) 0.5749(8) 0.4916(7) 1. 0 d
O3 O2- 2 i 0.5719(8) 0.7978(8) 0.4916(7) 1. 0 d
O4 O2- 2 i 0.8297(10) 0.5153(10) 0.2129(9) 1. 0 d
O5 O2- 2 i 0.6851(9) 0.2397(8) 0.2368(8) 1. 0 d
O6 O2- 2 i 0.5149(9) 0.8301(9) 0.2118(8) 1. 0 d
O7 O2- 2 i 0.2394(9) 0.6839(9) 0.2362(8) 1. 0 d
O8 O2- 2 i 0.8350(9) 0.8347(9) 0.7819(8) 1. 0 d
O9 O2- 2 i 0.9159(9) 0.9161(9) 0.5754(8) 1. 0 d
O10 O2- 2 i 0.8145(9) 0.8148(9) 0.0925(8) 1. 0 d
H1 H1+ 2 i -1. -1. -1. 2. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007027.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-18 06:05:46 +0300 (Sun, 18 Sep 2016) $
#$Revision: 186636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007027.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_1007027
loop_
_publ_author_name
'Durif, A'
'Averbuch-Pouchot, M T'
'Guitel, J C'
_publ_section_title
;
Structure cristalline du trimetaphosphate de baryum-zinc decahydrate
Ba~2~ Zn (P~3~ O~9~)~2~ (H~2~ O)~10~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2680
_journal_page_last 2682
_journal_paper_doi 10.1107/S056774087500845X
_journal_volume 31
_journal_year 1975
_chemical_formula_structural 'BA2 ZN (P3 O9)2 (H2 O)10'
_chemical_formula_sum 'Ba2 H20 O28 P6 Zn'
_chemical_name_systematic
;
DIBARIUM ZINC CYCLO-TRIPHOSPHATE DECAHYDRATE
;
_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 100.93(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 26.52(3)
_cell_length_b 7.625(5)
_cell_length_c 12.92(1)
_cell_volume 2565.2
_refine_ls_R_factor_all 0.059
_cod_original_formula_sum 'H20 Ba2 O28 P6 Zn'
_cod_database_code 1007027
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
Zn1 Zn2+ 4 e 0. 0.2551(3) 0.25 1. 0 d
Ba1 Ba2+ 8 f 0.22102(3) 0.29285(11) 0.31759(6) 1. 0 d
P1 P5+ 8 f 0.3170(1) 0.2931(5) 0.1612(3) 1. 0 d
P2 P5+ 8 f 0.1026(1) 0.0286(5) 0.3692(3) 1. 0 d
P3 P5+ 8 f 0.3349(1) 0.3544(5) 0.9497(3) 1. 0 d
O1 O2- 8 f 0.3847(4) 0.4472(16) 0.0101(8) 1. 0 d
O2 O2- 8 f 0.3164(4) 0.2373(14) 0.0379(8) 1. 0 d
O3 O2- 8 f 0.3741(4) 0.3799(15) 0.1981(8) 1. 0 d
O4 O2- 8 f 0.3165(5) 0.1328(15) 0.2275(9) 1. 0 d
O5 O2- 8 f 0.2761(4) 0.4271(14) 0.1612(9) 1. 0 d
O6 O2- 8 f 0.1306(4) 0.1949(15) 0.3655(10) 1. 0 d
O7 O2- 8 f 0.0448(4) 0.0268(15) 0.3279(9) 1. 0 d
O8 O2- 8 f 0.1482(4) 0.2707(18) 0.1239(8) 1. 0 d
O9 O2- 8 f 0.2042(5) 0.0176(19) 0.0873(10) 1. 0 d
O10 O2- 8 f 0.2952(4) 0.1299(16) 0.4763(8) 1. 2 d
O11 O2- 8 f 0.0448(5) 0.4348(19) 0.3183(13) 1. 2 d
O12 O2- 8 f 0.3986(5) 0.1207(22) 0.4064(11) 1. 2 d
O13 O2- 8 f 0.0455(5) 0.2275(24) 0.1399(10) 1. 2 d
O14 O2- 8 f 0.4987(6) 0.2227(22) 0.0901(15) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
Ba2+ 2.000
P5+ 5.000
O2- -2.000
|
1007028.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007028.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_1007028
loop_
_publ_author_name
'Laugt, M'
'Durif, A'
_publ_section_title
;
Structure cristalline de l'hexametaphosphate de cuivrelithium, C U L
P~6~ O~18~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2118
_journal_page_last 2121
_journal_paper_doi 10.1107/S0567740874006571
_journal_volume 30
_journal_year 1974
_chemical_formula_structural 'Cu2 Li2 P6 O18'
_chemical_formula_sum 'Cu2 Li2 O18 P6'
_chemical_name_systematic 'Dicopper dilithium cyclo-hexaphosphate'
_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 111.73(2)
_cell_angle_beta 106.25(2)
_cell_angle_gamma 106.80(2)
_cell_formula_units_Z 2
_cell_length_a 9.485(2)
_cell_length_b 9.419(2)
_cell_length_c 9.379(2)
_cell_volume 671.0
_exptl_crystal_density_meas 3.03
_refine_ls_R_factor_all 0.034
_cod_database_code 1007028
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
Cu1 Cu2+ 2 i 0.21530(3) 0.29355(3) 0.09956(3) 1. 0 d
Cu2 Cu2+ 2 i 0.28215(3) 0.22993(3) 0.74299(3) 1. 0 d
P1 P5+ 2 i 0.64763(5) 0.39524(6) 0.00868(6) 1. 0 d
P2 P5+ 2 i 0.84434(6) 0.21520(6) 0.95098(6) 1. 0 d
P3 P5+ 2 i 0.92277(6) 0.08589(6) 0.18818(6) 1. 0 d
P4 P5+ 2 i 0.90004(5) 0.14995(6) 0.51624(6) 1. 0 d
P5 P5+ 2 i 0.70537(5) 0.33580(6) 0.57761(6) 1. 0 d
P6 P5+ 2 i 0.59043(6) 0.43079(6) 0.31515(6) 1. 0 d
O1 O2- 2 i 0.8081(2) 0.3784(2) 0.0106(2) 1. 0 d
O2 O2- 2 i 0.8436(2) 0.1775(2) 0.1028(2) 1. 0 d
O3 O2- 2 i 0.9217(2) 0.1806(2) 0.3676(2) 1. 0 d
O4 O2- 2 i 0.8636(2) 0.3035(2) 0.6104(2) 1. 0 d
O5 O2- 2 i 0.7067(2) 0.3887(2) 0.4343(2) 1. 0 d
O6 O2- 2 i 0.6322(2) 0.3611(2) 0.1572(2) 1. 0 d
O7 O2- 2 i 0.5057(2) 0.2551(2) 0.8442(2) 1. 0 d
O8 O2- 2 i 0.3253(2) 0.4275(2) 0.9590(2) 1. 0 d
O9 O2- 2 i 0.0098(2) 0.2716(2) 0.9590(2) 1. 0 d
O10 O2- 2 i 0.7060(2) 0.0746(2) 0.7866(2) 1. 0 d
O11 O2- 2 i 0.1969(2) 0.0975(2) 0.9017(2) 1. 0 d
O12 O2- 2 i 0.0928(2) 0.1315(2) 0.2090(2) 1. 0 d
O13 O2- 2 i 0.2484(2) 0.0149(2) 0.5586(2) 1. 0 d
O14 O2- 2 i 0.0541(2) 0.1717(2) 0.6358(2) 1. 0 d
O15 O2- 2 i 0.2584(2) 0.5166(2) 0.2644(2) 1. 0 d
O16 O2- 2 i 0.5564(2) 0.1760(2) 0.5066(2) 1. 0 d
O17 O2- 2 i 0.3568(2) 0.3837(2) 0.6099(2) 1. 0 d
O18 O2- 2 i 0.4175(2) 0.3144(2) 0.2625(2) 1. 0 d
Li1 Li1+ 2 i 0.3156(6) 0.1610(7) 0.3626(7) 1. 0 d
Li2 Li1+ 2 i 0.4996(5) 0.0662(5) 0.6546(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
P5+ 5.000
O2- -2.000
Li1+ 1.000
|
1007029.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007029.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_1007029
loop_
_publ_author_name
'Masse, R'
'Guitel, J C'
'Durif, A'
_publ_section_title
;
Structure cristalline du monophosphate Ag Hg~2~ P O~4~. Donnees
cristallographiques sur Ag Hg~2~ As O~4~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 369
_journal_page_last 373
_journal_paper_doi 10.1016/0022-4596(78)90086-5
_journal_volume 23
_journal_year 1978
_chemical_formula_structural 'Ag Hg2 P O4'
_chemical_formula_sum 'Ag Hg2 O4 P'
_chemical_name_systematic 'Silver dimercury(I) phosphate'
_space_group_IT_number 55
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 55
_symmetry_space_group_name_Hall '-P 2 2ab'
_symmetry_space_group_name_H-M 'P b a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.256(2)
_cell_length_b 8.614(2)
_cell_length_c 6.152(2)
_cell_volume 490.5
_refine_ls_R_factor_all 0.046
_cod_database_code 1007029
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
-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
Hg1 Hg1+ 8 i 0.03050(8) 0.25148(15) 0.21180(11) 1. 0 d
Ag1 Ag1+ 4 g 0.3501(3) 0.0292(3) 0. 1. 0 d
P1 P5+ 4 h 0.2857(9) 0.4556(8) 0.5 1. 0 d
O1 O2- 8 i 0.194(1) 0.050(1) 0.286(2) 1. 0 d
O2 O2- 4 h 0.132(2) 0.384(2) 0.5 1. 0 d
O3 O2- 4 h 0.405(2) 0.326(2) 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg1+ 1.000
Ag1+ 1.000
P5+ 5.000
O2- -2.000
|
1007030.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007030.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_1007030
loop_
_publ_author_name
'Durif, A'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Structure du dichromate d'argent: Ag~2~ Cr~2~ O~7~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 3335
_journal_page_last 3337
_journal_paper_doi 10.1107/S0567740878010821
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'Ag2 Cr2 O7'
_chemical_formula_sum 'Ag2 Cr2 O7'
_chemical_name_systematic 'Silver dichromate'
_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 110.82(3)
_cell_angle_beta 96.11(3)
_cell_angle_gamma 91.05(3)
_cell_formula_units_Z 2
_cell_length_a 6.968(5)
_cell_length_b 7.148(5)
_cell_length_c 6.544(5)
_cell_volume 302.4
_exptl_crystal_density_meas 4.74
_refine_ls_R_factor_all 0.037
_cod_database_code 1007030
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
Ag1 Ag1+ 2 i 0.15444(3) 0.18515(3) 0.75394(4) 1. 0 d
Ag2 Ag1+ 2 i 0.63570(3) 0.45340(3) 0.73456(4) 1. 0 d
Cr1 Cr6+ 2 i 0.33748(5) 0.01729(6) 0.23988(6) 1. 0 d
Cr2 Cr6+ 2 i 0.84542(6) 0.31093(6) 0.20193(7) 1. 0 d
O1 O2- 2 i 0.7464(3) 0.0602(3) 0.0467(3) 1. 0 d
O2 O2- 2 i 0.4322(3) 0.2465(3) 0.3297(4) 1. 0 d
O3 O2- 2 i 0.4961(3) 0.8581(3) 0.2655(4) 1. 0 d
O4 O2- 2 i 0.1520(3) -0.0005(4) 0.3649(4) 1. 0 d
O5 O2- 2 i 0.7003(3) 0.4747(3) 0.1529(4) 1. 0 d
O6 O2- 2 i 0.0541(3) 0.3343(3) 0.1170(4) 1. 0 d
O7 O2- 2 i 0.8680(4) 0.3311(3) 0.4565(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
Cr6+ 6.000
O2- -2.000
|
1007031.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007031.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_1007031
loop_
_publ_author_name
'Bagieu-Beucher, M'
'Guitel, J C'
'Tordjman, I'
'Durif, A'
_publ_section_title
;
Affinement de la structure cristalline du polyphosphate de cadmium. Cd
(P O~3~)~2~
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 481
_journal_page_last 484
_journal_volume 97
_journal_year 1974
_chemical_formula_structural 'Cd (P O3)2'
_chemical_formula_sum 'Cd O6 P2'
_chemical_name_systematic 'Cadmium catena-phosphate'
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.607(4)
_cell_length_b 13.70(1)
_cell_length_c 7.037(3)
_cell_volume 926.2
_refine_ls_R_factor_all 0.035
_cod_database_code 1007031
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+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
Cd1 Cd2+ 8 c -0.00814(2) 0.20572(1) 0.05347(2) 1. 0 d
P1 P5+ 8 c 0.21043(6) 0.39362(4) 0.18484(8) 1. 0 d
P2 P5+ 8 c 0.30213(6) 0.40348(4) 0.58120(8) 1. 0 d
O1 O2- 8 c 0.2962(2) 0.3719(1) 0.0147(2) 1. 0 d
O2 O2- 8 c 0.1003(2) 0.3221(1) 0.2439(2) 1. 0 d
O3 O2- 8 c 0.4033(2) 0.3246(1) 0.6382(2) 1. 0 d
O4 O2- 8 c 0.1532(2) 0.3670(1) 0.6351(2) 1. 0 d
O5 O2- 8 c 0.3158(2) 0.4128(1) 0.3559(2) 1. 0 d
O6 O2- 8 c 0.1332(2) 0.4963(1) 0.1557(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
P5+ 5.000
O2- -2.000
|
1007032.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007032.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_1007032
loop_
_publ_author_name
'Masse, R'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure cristalline du trimetaphosphates Ca N H~4~ P~3~ O~9~, Ca K
P~3~ O~9~, Ca Cs P~3~ O~9~ et Ca N H~4~ P~3~ O9 (H~2~ O)~3~
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 113
_journal_page_last 125
_journal_volume 141
_journal_year 1975
_chemical_formula_structural 'Ca (N H4) P3 O9'
_chemical_formula_sum 'Ca H4 N O9 P3'
_chemical_name_systematic 'Calcium ammonium cyclo-triphosphate'
_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 90.11(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.446(5)
_cell_length_b 12.461(10)
_cell_length_c 10.050(8)
_cell_volume 932.5
_refine_ls_R_factor_all 0.05
_cod_original_formula_sum 'H4 Ca N O9 P3'
_cod_database_code 1007032
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
Ca1 Ca2+ 4 e 0.2424(2) 0.7228(1) 0.5132(1) 1. 0 d
P1 P5+ 4 e 0.0662(3) 0.1649(2) 0.2488(2) 1. 0 d
P2 P5+ 4 e 0.4611(3) 0.1327(2) 0.2491(2) 1. 0 d
P3 P5+ 4 e 0.2160(3) -0.0436(2) 0.2861(2) 1. 0 d
O1 O2- 4 e 0.0748(8) 0.0504(4) 0.3218(6) 1. 0 d
O2 O2- 4 e 0.2743(9) 0.1869(5) 0.2152(7) 1. 0 d
O3 O2- 4 e 0.4033(8) 0.0188(5) 0.3113(6) 1. 0 d
O4 O2- 4 e 0.0040(8) 0.2467(5) 0.3470(7) 1. 0 d
O5 O2- 4 e -0.0282(9) 0.1514(5) 0.1210(7) 1. 0 d
O6 O2- 4 e 0.5515(12) 0.1964(7) 0.3520(9) 1. 0 d
O7 O2- 4 e 0.5525(10) 0.1139(5) 0.1190(7) 1. 0 d
O8 O2- 4 e 0.1972(9) -0.0674(5) 0.1416(6) 1. 0 d
O9 O2- 4 e 0.1975(9) -0.1273(5) 0.3863(7) 1. 0 d
N1 N3- 4 e 0.2277(11) 0.0839(6) 0.9065(8) 1. 4 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1007033.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007033.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_1007033
loop_
_publ_author_name
'Zilber, R'
'Tordjman, I'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure cristalline du trimetaphosphate de strontium sodium
trihydrate. Sr Na P~3~ O~9~ (H~2~ O)~3~
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 350
_journal_page_last 359
_journal_volume 140
_journal_year 1974
_chemical_formula_structural 'Sr Na P3 O9 (H2 O)3'
_chemical_formula_sum 'H6 Na O12 P3 Sr'
_chemical_name_systematic
;
Strontium sodium cyclo-triphosphate trihydrate
;
_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 8
_cell_length_a 16.167(8)
_cell_length_b 12.013(5)
_cell_length_c 10.615(5)
_cell_volume 2061.6
_refine_ls_R_factor_all 0.053
_cod_database_code 1007033
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
Sr1 Sr2+ 4 c 0.1018(1) 0.25 0.0556(2) 1. 0 d
Sr2 Sr2+ 4 c 0.3260(1) 0.25 0.9388(2) 1. 0 d
Na1 Na1+ 4 c 0.4959(6) 0.25 0.1431(7) 1. 0 d
Na2 Na1+ 4 c 0.8834(5) 0.25 0.8711(7) 1. 0 d
P1 P5+ 8 d 0.2797(2) 0.4811(3) 0.4658(3) 1. 0 d
P2 P5+ 8 d 0.1296(2) 0.4717(3) 0.3209(3) 1. 0 d
P3 P5+ 8 d 0.3790(2) 0.5104(3) 0.0900(3) 1. 0 d
O1 O2- 8 d 0.2245(5) 0.4392(7) 0.3496(8) 1. 0 d
O2 O2- 8 d 0.0895(6) 0.4466(8) 0.4556(9) 1. 0 d
O3 O2- 8 d 0.2828(6) 0.5437(8) 0.0803(8) 1. 0 d
O4 O2- 8 d 0.3507(5) 0.4046(8) 0.4792(9) 1. 0 d
O5 O2- 8 d 0.2938(5) 0.6044(7) 0.4584(8) 1. 0 d
O6 O2- 8 d 0.0955(6) 0.3892(7) 0.2345(9) 1. 0 d
O7 O2- 8 d 0.1258(5) 0.5911(7) 0.2930(8) 1. 0 d
O8 O2- 8 d 0.4154(6) 0.5826(7) 0.1862(8) 1. 0 d
O9 O2- 8 d 0.3864(5) 0.3885(7) 0.0978(9) 1. 0 d
O10 O2- 8 d 0.4870(6) 0.6151(9) 0.4189(9) 1. 2 d
O11 O2- 4 c 0.4471(7) 0.25 0.3536(11) 1. 2 d
O12 O2- 4 c 0.4882(8) 0.25 0.917(1) 1. 2 d
O13 O2- 4 c 0.2470(7) 0.25 0.167(1) 1. 2 d
O14 O2- 4 c 0.237(1) 0.25 0.728(1) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Na1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007034.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007034.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_1007034
loop_
_publ_author_name
'Durif, A'
'Marin, C'
'Bassi, G'
_publ_section_title
;
Donnees cristallographiques sur Ba (N H~4~) P~3~ O~9~ (H~2~ O) et Ba Tl
P~3~ O~9~ (H~2~ O). Structure cristalline de Ba (N H~4~) P~3~ O~9~
(H~2~ O)
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 19
_journal_page_last 24
_journal_volume 98
_journal_year 1975
_chemical_formula_structural 'Ba (N H4) P3 O9 (H2 O)'
_chemical_formula_sum 'Ba H6 N O10 P3'
_chemical_name_systematic 'Barium ammonium cyclo-triphosphate 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 101.05(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.70(1)
_cell_length_b 12.12(1)
_cell_length_c 7.559(8)
_cell_volume 1052.0
_refine_ls_R_factor_all 0.058
_cod_original_formula_sum 'H6 Ba N O10 P3'
_cod_database_code 1007034
_cod_depositor_comments
;
Removing dummy H atoms since the hydrogen atoms they represent are already
marked using the _atom_site_attached_hydrogens data item.
Antanas Vaitkus,
2017-09-11
;
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
Ba1 Ba2+ 4 e 0.12532(4) 0.07340(4) 0.24255(6) 1. 0 d
P1 P5+ 4 e 0.07915(17) 0.17346(16) 0.74102(25) 1. 0 d
P2 P5+ 4 e 0.42690(19) 0.13871(18) 0.24957(29) 1. 0 d
P3 P5+ 4 e 0.14876(17) 0.34727(16) -0.00273(26) 1. 0 d
O1 O2- 4 e 0.04103(56) 0.40992(47) 0.87519(88) 1. 0 d
O2 O2- 4 e 0.17390(49) 0.25283(46) 0.86072(79) 1. 0 d
O3 O2- 4 e 0.48118(52) 0.24039(50) 0.15609(83) 1. 0 d
O4 O2- 4 e 0.13103(57) 0.12985(56) 0.59375(86) 1. 0 d
O5 O2- 4 e 0.03118(58) 0.09834(50) 0.86435(89) 1. 0 d
O6 O2- 4 e 0.34433(65) 0.17607(70) 0.35837(115) 1. 0 d
O7 O2- 4 e 0.38530(96) 0.05480(75) 0.10854(114) 1. 0 d
O8 O2- 4 e 0.10995(60) 0.29545(56) 0.15333(85) 1. 0 d
O9 O2- 4 e 0.24853(62) 0.42434(51) 0.02559(10) 1. 0 d
O10 O2- 4 e 0.40345(57) 0.36649(60) 0.78512(90) 1. 2 d
N1 N3- 4 e 0.39001(70) 0.13193(72) 0.75624(108) 1. 4 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
P5+ 5.000
O2- -2.000
N3- -3.000
|
1007035.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007035.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_1007035
loop_
_publ_author_name
'Masse, R'
'Guitel, J C'
'Durif, A'
_publ_section_title 'Structure du carbonate d'argent'
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1428
_journal_page_last 1429
_journal_paper_doi 10.1107/S0567740879006592
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'Ag2 C O3'
_chemical_formula_sum 'C Ag2 O3'
_chemical_name_systematic 'Silver carbonate'
_space_group_IT_number 11
_space_group_name_Hall '-P 2yb'
_space_group_name_H-M_alt 'P 1 21/m 1'
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 91.96
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.852(4)
_cell_length_b 9.553(8)
_cell_length_c 3.255(4)
_cell_volume 150.8
_exptl_crystal_density_meas 6.07
_refine_ls_R_factor_all 0.05
_cod_original_formula_sum 'Ag2 C O3'
_cod_database_code 1007035
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
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
Ag1 Ag1+ 4 f 0.2109(2) 0.0781(1) 0.2191(2) 1. 0 d
O1 O2- 2 e -0.018(2) 0.25 0.889(3) 1. 0 d
O2 O2- 4 f 0.390(1) 0.6342(7) 0.334(2) 1. 0 d
C1 C4+ 2 e 0.270(3) 0.75 0.261(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
O2- -2.000
C4+ 4.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 83768
|
1007036.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007036.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_1007036
loop_
_publ_author_name
'Durif, A'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Structure d'un arsenato vanadate d'ammonium. (N H~4~)~4~ H~6~ (As~6~
V~4~ O~30~) (H~2~ O)~4~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1441
_journal_page_last 1444
_journal_paper_doi 10.1107/S0567740879006658
_journal_volume 35
_journal_year 1979
_chemical_formula_structural '(N H4)4 H6 (As6 V4 O30) (H2 O)4'
_chemical_formula_sum 'As6 H30 N4 O34 V4'
_chemical_name_systematic
;
Tetraammonium hexahydrogenhexaarsenatotetravanadate tetrahydrate
;
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 136.29(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 14.40(2)
_cell_length_b 16.31(2)
_cell_length_c 9.831(5)
_cell_volume 1595.5
_exptl_crystal_density_meas 2.67
_refine_ls_R_factor_all 0.041
_cod_original_formula_sum 'H30 As6 N4 O34 V4'
_cod_database_code 1007036
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-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
As1 As5+ 4 i 0.8243(1) 0.5 0.2859(2) 1. 0 d
As2 As5+ 4 h 0. 0.27438(7) 0.5 1. 0 d
As3 As5+ 4 i 0.7519(1) 0. 0.4017(2) 1. 0 d
V1 V5+ 8 j 0.5107(1) 0.9041(1) 0.7670(2) 1. 0 d
N1 N3- 8 j 0.1507(11) 0.2155(6) 0.227(2) 1. 4 d
O1 O2- 4 i 0.3039(10) 0.5 0.2949(19) 1. 0 d
O2 O2- 4 i 0.1100(8) 0. 0.3564(16) 1. 0 d
O3 O2- 4 i 0.1571(9) 0. 0.1466(17) 1. 0 d
O4 O2- 8 j 0.3728(7) 0.2837(4) 0.3119(13) 1. 0 d
O5 O2- 4 i 0.4151(8) 0. 0.5215(15) 1. 0 d
O6 O2- 4 i 0.4341(8) 0. 0.0986(14) 1. 0 d
O7 O2- 8 j 0.3445(5) 0.0853(3) 0.2099(11) 1. 0 d
O8 O2- 8 j 0.0727(6) 0.3260(3) 0.4544(10) 1. 0 d
O9 O2- 8 j 0.1584(6) 0.4130(4) 0.3257(11) 1. 0 d
O10 O2- 8 j 0.4194(6) 0.1601(3) 0.0594(11) 1. 0 d
O11 O2- 8 j 0.4446(9) 0.3606(5) 0.1660(16) 1. 2 d
H1 H1+ 8 j -1. -1. -1. 7.5 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
As5+ 5.000
V5+ 5.000
N3- -3.000
O2- -2.000
H1+ 1.000
|
1007037.cif | #------------------------------------------------------------------------------
#$Date: 2018-09-21 13:57:58 +0300 (Fri, 21 Sep 2018) $
#$Revision: 211100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007037.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_1007037
loop_
_publ_author_name
'Durif, A'
'Averbuch-Pouchot, M T'
'Guitel, J C'
_publ_section_title
;
Structures de deux phosphotellurates. Te (O H)~6~ ((N H~4~)~2~ H P
O~4~)~2~ Te (O H)~6~ (Na~2~ H P O~4~) (H~2~ O)
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1444
_journal_page_last 1447
_journal_paper_doi 10.1107/S056774087900666X
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'Te (O H)6 ((N H4)2 H P O4)2'
_chemical_formula_sum 'H24 N4 O14 P2 Te'
_chemical_name_systematic
;
Tellurium(VI) hydroxide bis(diammonium hydrogenphosphate)
;
_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 118.15(1)
_cell_angle_beta 105.80(1)
_cell_angle_gamma 84.36(1)
_cell_formula_units_Z 1
_cell_length_a 11.51(1)
_cell_length_b 6.484(3)
_cell_length_c 6.329(4)
_cell_volume 400.5
_refine_ls_R_factor_all 0.037
_cod_depositor_comments
;
Marking atom 'O5' as having one attached hydrogen atom and removing
dummy hydrogen atom 'H1'.
Antanas Vaitkus,
2018-09-21
;
_cod_database_code 1007037
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
Te1 Te6+ 1 a 0. 0. 0. 1. 0 d
P1 P5+ 2 i 0.32463(5) 0.35241(9) 0.8462(1) 1. 0 d
N1 N3- 2 i 0.2201(2) 0.7016(4) 0.4266(5) 1. 4 d
N2 N3- 2 i 0.3903(2) 0.0516(4) 0.2266(4) 1. 4 d
O1 O2- 2 i 0.1829(2) 0.3698(4) 0.7845(4) 1. 1 d
O2 O2- 2 i 0.3671(2) 0.1082(3) 0.6943(4) 1. 0 d
O3 O2- 2 i 0.3723(2) 0.5245(4) 0.7674(4) 1. 0 d
O4 O2- 2 i 0.3834(2) 0.4407(4) 0.1242(4) 1. 0 d
O5 O2- 2 i 0.0016(2) 0.1535(4) 0.8080(4) 1. 1 d
O6 O2- 2 i 0.1138(2) 0.2380(4) 0.2755(4) 1. 1 d
O7 O2- 2 i 0.1424(2) 0.8772(4) 0.9037(5) 1. 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
P5+ 5.000
N3- -3.000
O2- -2.000
H1+ 1.000
|
1007038.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007038.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_1007038
loop_
_publ_author_name
'Durif, A'
'Averbuch-Pouchot, M T'
'Guitel, J C'
_publ_section_title
;
Structures de deux phosphotellurates. Te (O H)~6~ ((N H~4~)~2~ H P
O~4~)~2~ et Te (O H)~6~ (Na~2~ H P O~4~) (H~2~ O)
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1444
_journal_page_last 1447
_journal_paper_doi 10.1107/S056774087900666X
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'Te (O H)6 (Na2 H P O4) (H2 O)'
_chemical_formula_sum 'H9 Na2 O11 P Te'
_chemical_name_systematic
;
Tellurium(VI) hydroxide (disodium hydrogenphosphate) hydrate
;
_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 2
_cell_length_a 5.908(3)
_cell_length_b 5.908(3)
_cell_length_c 15.09(1)
_cell_volume 456.1
_refine_ls_R_factor_all 0.02
_cod_database_code 1007038
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,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
Te1 Te6+ 2 b 0.3333(3) 0.6666(7) 0.0008(1) 1. 0 d
P1 P5+ 2 a 0. 0. 0.2334(2) 1. 0 d
Na1 Na1+ 2 b 0.3333(3) 0.6666(7) 0.4604(3) 1. 0 d
Na2 Na1+ 2 b 0.6666(7) 0.3333(3) 0.1820(3) 1. 0 d
O1 O2- 6 c 0.2747(4) 0.1086(4) 0.2677 1. 1 d
O2 O2- 6 c 0.0356(4) 0.4368(4) 0.0727(2) 1. 1 d
O3 O2- 6 c 0.3831(4) 0.0727(4) 0.4317(2) 1. 1 d
O4 O2- 2 a 0. 0. 0.1316(3) 1. 0 d
O5 O2- 2 b 0.3333(3) 0.6666(7) 0.2957(5) 1. 2 d
H1 H1+ 6 c -1. -1. -1. 3. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1007039.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007039.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_1007039
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Tordjman, I'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure d'un paratungstate d'ammonium (N H~4~)~6~ H~6~ W~12~ O~42~
(H~2~ O)~10~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1675
_journal_page_last 1677
_journal_paper_doi 10.1107/S0567740879007378
_journal_volume 35
_journal_year 1979
_chemical_formula_structural '(N H4)6 H6 W12 O42 (H2 O)10'
_chemical_formula_sum 'H50 N6 O52 W12'
_chemical_name_systematic
;
Hexaammonium hexahydrogendodecatungstate decahydrate
;
_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 102.46(5)
_cell_angle_beta 97.31(5)
_cell_angle_gamma 88.61(5)
_cell_formula_units_Z 2
_cell_length_a 11.94(2)
_cell_length_b 13.21(1)
_cell_length_c 16.63(1)
_cell_volume 2540.4
_refine_ls_R_factor_all 0.04
_cod_database_code 1007039
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
W1 W6+ 2 i 0.7424(1) 0.9533(1) 0.62036(9) 1. 0 d
W2 W6+ 2 i 0.7292(1) 0.5447(1) -0.00039(8) 1. 0 d
W3 W6+ 2 i 0.7939(1) 0.2657(1) 0.96147(9) 1. 0 d
W4 W6+ 2 i 0.2409(1) 0.8319(1) 0.49009(9) 1. 0 d
W5 W6+ 2 i 0.6377(1) 0.3307(1) 0.80437(8) 1. 0 d
W6 W6+ 2 i 0.7784(1) 0.7154(1) 0.50907(9) 1. 0 d
W7 W6+ 2 i 0.5801(1) 0.6094(1) 0.83515(9) 1. 0 d
W8 W6+ 2 i 0.5208(1) 0.7215(1) 0.02569(9) 1. 0 d
W9 W6+ 2 i 0.7264(1) 0.3707(1) 0.14962(9) 1. 0 d
W10 W6+ 2 i 0.9797(1) 0.6964(1) 0.38880(9) 1. 0 d
W11 W6+ 2 i 0.0363(1) 0.8637(1) 0.61082(8) 1. 0 d
W12 W6+ 2 i 0.7956(1) 0.9359(1) 0.39222(8) 1. 0 d
O1 O2- 2 i 0.242(1) 0.111(1) 0.5146(9) 1. 0 d
O2 O2- 2 i 0.366(1) 0.302(1) 0.523(1) 1. 0 d
O3 O2- 2 i 0.176(1) 0.319(1) 0.610(1) 1. 0 d
O4 O2- 2 i 0.085(1) 0.149(1) 0.622(1) 1. 0 d
O5 O2- 2 i 0.316(1) 0.313(1) 0.959(1) 1. 0 d
O6 O2- 2 i 0.127(1) 0.436(1) 0.976(1) 1. 0 d
O7 O2- 2 i 0.471(1) 0.144(1) 0.937(1) 1. 0 d
O8 O2- 2 i 0.310(1) 0.123(1) 0.685(1) 1. 0 d
O9 O2- 2 i 0.917(1) 0.276(1) 0.922(1) 1. 0 d
O10 O2- 2 i 0.743(1) 0.085(1) 0.593(1) 1. 0 d
O11 O2- 2 i 0.547(1) 0.249(1) 0.727(1) 1. 0 d
O12 O2- 2 i 0.574(1) 0.458(1) 0.793(1) 1. 0 d
O13 O2- 2 i 0.653(1) 0.259(1) 0.527(1) 1. 0 d
O14 O2- 2 i 0.722(1) 0.410(1) 0.9284(9) 1. 0 d
O15 O2- 2 i 0.759(1) 0.337(1) 0.758(1) 1. 0 d
O16 O2- 2 i 0.971(1) 0.419(1) 0.581(1) 1. 0 d
O17 O2- 2 i 0.878(1) 0.236(1) 0.589(1) 1. 0 d
O18 O2- 2 i 0.692(1) 0.223(1) 0.859(1) 1. 0 d
O19 O2- 2 i 0.836(1) 0.350(1) 0.0721(9) 1. 0 d
O20 O2- 2 i 0.583(1) 0.400(1) 0.188(1) 1. 0 d
O21 O2- 2 i 0.686(1) 0.059(1) 0.4314(9) 1. 0 d
O22 O2- 2 i 0.630(1) 0.291(1) 0.0272(9) 1. 0 d
O23 O2- 2 i 0.745(1) 0.248(1) 0.179(1) 1. 0 d
O24 O2- 2 i 0.900(1) 0.054(1) 0.481(1) 1. 0 d
O25 O2- 2 i 0.825(1) 0.221(1) 0.429(1) 1. 0 d
O26 O2- 2 i 0.849(1) 0.033(1) 0.331(1) 1. 0 d
O27 O2- 2 i 0.812(1) 0.455(1) 0.228(1) 1. 0 d
O28 O2- 2 i 0.973(1) 0.207(1) 0.311(1) 1. 0 d
O29 O2- 2 i 0.810(1) 0.144(1) 0.988(1) 1. 0 d
O30 O2- 2 i 0.683(1) 0.498(1) 0.086(1) 1. 0 d
O31 O2- 2 i 0.457(1) 0.440(1) 0.049(1) 1. 0 d
O32 O2- 2 i 0.044(1) 0.232(1) 0.4850(9) 1. 0 d
O33 O2- 2 i 0.384(2) 0.352(2) 0.254(1) 1. 0 d
O34 O2- 2 i 0.405(1) 0.066(1) 0.3979(9) 1. 0 d
O35 O2- 2 i 0.223(1) 0.194(1) 0.3855(9) 1. 0 d
O36 O2- 2 i 0.437(1) 0.265(1) 0.093(1) 1. 0 d
O37 O2- 2 i 0.078(1) 0.040(1) 0.3790(9) 1. 0 d
O38 O2- 2 i 0.238(1) 0.010(1) 0.272(1) 1. 0 d
O39 O2- 2 i 0.277(1) 0.407(1) 0.112(1) 1. 0 d
O40 O2- 2 i 0.181(2) 0.400(1) 0.459(1) 1. 0 d
O41 O2- 2 i 0.507(1) 0.330(1) 0.886(1) 1. 0 d
O42 O2- 2 i 0.034(1) 0.338(2) 0.714(2) 1. 0 d
N1 N3- 2 i 0.489(2) 0.122(2) 0.575(1) 1. 4 d
N2 N3- 2 i 0.922(2) 0.164(2) 0.751(2) 1. 4 d
N3 N3- 2 i 0.975(2) 0.169(2) 0.139(2) 1. 4 d
N4 N3- 2 i 0.524(2) 0.047(2) 0.774(1) 1. 4 d
N5 N3- 2 i 0.316(2) 0.343(2) 0.755(2) 1. 4 d
N6 N3- 2 i 0.630(2) 0.053(2) 0.061(2) 1. 4 d
O43 O2- 2 i 0.962(2) 0.487(2) 0.851(2) 1. 2 d
O44 O2- 2 i 0.642(2) 0.134(2) 0.262(2) 1. 2 d
O45 O2- 2 i 0.382(2) 0.078(2) 0.102(2) 1. 2 d
O46 O2- 2 i 0.139(2) 0.329(2) 0.254(2) 1. 2 d
O47 O2- 2 i 0.498(2) 0.248(2) 0.364(2) 1. 2 d
O48 O2- 2 i 0.886(2) 0.424(2) 0.401(2) 1. 2 d
O49 O2- 2 i 0.162(3) 0.004(2) 0.843(2) 1. 2 d
O50 O2- 2 i 0.130(3) 0.199(3) 0.924(2) 1. 2 d
O51 O2- 2 i 0.745(2) 0.460(2) 0.637(2) 1. 2 d
O52 O2- 2 i 0.166(3) 0.043(3) 0.121(2) 1. 2 d
H1 H1+ 2 i -1. -1. -1. 50. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 6.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1007040.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007040.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_1007040
loop_
_publ_author_name
'Bagieu, M'
'Tordjman, I'
'Durif, A'
'Bassi, G'
_publ_section_title 'Holmium ultraphosphate, Ho P~5~ O~14~'
_journal_coden_ASTM CSCMCS
_journal_name_full 'Crystal Structure Communications'
_journal_page_first 387
_journal_page_last 390
_journal_volume 2
_journal_year 1973
_chemical_formula_structural 'Ho P5 O14'
_chemical_formula_sum 'Ho O14 P5'
_chemical_name_systematic 'Holmium phyllo-14-oxopentaphosphate'
_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 91.34(5)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.881(5)
_cell_length_b 12.771(5)
_cell_length_c 12.424(5)
_cell_volume 2043.2
_refine_ls_R_factor_all 0.058
_cod_database_code 1007040
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
Ho1 Ho3+ 4 e 0. 0.03170(5) 0.25 1. 0 d
Ho2 Ho3+ 4 e 0. 0.47912(5) 0.25 1. 0 d
P1 P5+ 8 f 0.1791(3) 0.2506(2) 0.2596(3) 1. 0 d
P2 P5+ 8 f 0.3180(2) 0.3619(2) 0.1093(2) 1. 0 d
P3 P5+ 8 f 0.4750(2) 0.3483(2) 0.4677(2) 1. 0 d
P4 P5+ 8 f 0.3511(2) 0.1678(2) 0.3972(2) 1. 0 d
P5 P5+ 8 f 0.1465(2) 0.4665(2) -0.0024(2) 1. 0 d
O1 O2- 8 f 0.2609(8) 0.2714(7) 0.1665(9) 1. 0 d
O2 O2- 8 f 0.2551(9) 0.2379(7) 0.3639(8) 1. 0 d
O3 O2- 8 f 0.5935(6) 0.3022(7) 0.4471(7) 1. 0 d
O4 O2- 8 f 0.2517(6) 0.3963(7) 0.0078(6) 1. 0 d
O5 O2- 8 f 0.4143(9) 0.2384(6) 0.4788(9) 1. 0 d
O6 O2- 8 f 0.1945(6) 0.5810(6) 0.0265(6) 1. 0 d
O7 O2- 8 f 0.1147(6) 0.3421(6) 0.2825(7) 1. 0 d
O8 O2- 8 f 0.1321(7) 0.1503(6) 0.2322(7) 1. 0 d
O9 O2- 8 f 0.3478(7) 0.4508(8) 0.1784(8) 1. 0 d
O10 O2- 8 f 0.4427(8) 0.4059(7) 0.3684(7) 1. 0 d
O11 O2- 8 f 0.4715(7) 0.3968(7) 0.5720(7) 1. 0 d
O12 O2- 8 f 0.4118(7) 0.1276(7) 0.3086(7) 1. 0 d
O13 O2- 8 f 0.0767(8) 0.4338(8) 0.0837(8) 1. 0 d
O14 O2- 8 f 0.1129(7) 0.4640(6) -0.1134(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ho3+ 3.000
P5+ 5.000
O2- -2.000
|
1007041.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007041.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_1007041
loop_
_publ_author_name
'Blum, D'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure du dichromate de cadmium et d'ammonium dihydrate: Cd (N
H~4~)~2~ (Cr~2~ O~7~)~2~ (H~2~ O)~2~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 137
_journal_page_last 139
_journal_paper_doi 10.1107/S0567740880002622
_journal_volume 36
_journal_year 1980
_chemical_formula_structural '(N H4)2 Cd (Cr2 O7)2 (H2 O)2'
_chemical_formula_sum 'Cd Cr4 H12 N2 O16'
_chemical_name_systematic 'Diammonium cadmium dichromate dihydrate'
_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 93.25(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.48(5)
_cell_length_b 6.974(2)
_cell_length_c 15.86(5)
_cell_volume 1599.0
_refine_ls_R_factor_all 0.029
_cod_original_formula_sum 'H12 Cd Cr4 N2 O16'
_cod_database_code 1007041
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
Cd1 Cd2+ 4 e 0. 0.91166(4) 0.25 1. 0 d
N1 N3- 8 f 0.1327(2) 0.3860(4) 0.4084(2) 1. 4 d
Cr1 Cr6+ 8 f 0.24826(3) 0.41156(7) 0.16078(3) 1. 0 d
Cr2 Cr6+ 8 f 0.10507(3) 0.13372(6) 0.07390(3) 1. 0 d
O1 O2- 8 f 0.1792(2) 0.4404(4) 0.2356(2) 1. 0 d
O2 O2- 8 f 0.3564(2) 0.4134(4) 0.1903(2) 1. 0 d
O3 O2- 8 f 0.2739(2) 0.0794(3) 0.4065(2) 1. 0 d
O4 O2- 8 f 0.2210(1) 0.1899(3) 0.1096(1) 1. 0 d
O5 O2- 8 f 0.0379(1) 0.1337(3) 0.1540(1) 1. 0 d
O6 O2- 8 f 0.3920(2) 0.4258(3) 0.4676(2) 1. 0 d
O7 O2- 8 f 0.0677(2) 0.2951(4) 0.0078(1) 1. 0 d
O8 O2- 8 f 0.4737(2) 0.1647(3) 0.3407(1) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
N3- -3.000
Cr6+ 6.000
O2- -2.000
H1+ 1.000
|
1007042.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007042.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_1007042
loop_
_publ_author_name
'Coing-Boyat, J'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure cristalline d'un phosphochromate acide de cuivre potassium:
Cu K~2~ H~2~ (P Cr O~7~)~2~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 329
_journal_page_last 334
_journal_paper_doi 10.1016/0022-4596(79)90244-5
_journal_volume 30
_journal_year 1979
_chemical_formula_structural 'Cu K2 H2 (P Cr O7)2'
_chemical_formula_sum 'Cr2 Cu H2 K2 O14 P2'
_chemical_name_systematic
;
Copper dipotassium dihydrogen phosphatochromate
;
_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 93.73(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.559(5)
_cell_length_b 7.196(5)
_cell_length_c 8.983(5)
_cell_volume 616.6
_refine_ls_R_factor_all 0.03
_cod_original_formula_sum 'H2 Cr2 Cu K2 O14 P2'
_cod_database_code 1007042
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
Cu1 Cu2+ 2 c 0. 0. 0.5 1. 0 d
K1 K1+ 4 e 0.69464(9) 0.12278(12) 0.17615(11) 1. 0 d
Cr1 Cr6+ 4 e 0.34715(5) 0.11598(7) 0.39091(5) 1. 0 d
P1 P5+ 4 e 0.08815(7) 0.13012(9) 0.18629(7) 1. 0 d
O1 O2- 4 e 0.2149(2) 0.2336(3) 0.2643(2) 1. 0 d
O2 O2- 4 e 0.4523(3) 0.0010(4) 0.2937(3) 1. 0 d
O3 O2- 4 e 0.7373(3) 0.0274(3) 0.5073(3) 1. 0 d
O4 O2- 4 e 0.4272(3) 0.2780(4) 0.4843(3) 1. 0 d
O5 O2- 4 e 0.8443(2) 0.4478(3) 0.3757(3) 1. 1 d
O6 O2- 4 f 0.9785(2) 0.0799(3) 0.2932(2) 1. 0 d
O7 O2- 4 f 0.0244(2) 0.2400(3) 0.0550(2) 1. 1 d
H1 H1+ 4 e -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
K1+ 1.000
Cr6+ 6.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007043.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007043.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_1007043
loop_
_publ_author_name
'Masse, R'
'Tordjman, I'
'Durif, A'
_publ_section_title
;
Affinement de la structure cristalline du monophosphate d'argent Ag~3~
P O~4~. Existence d'une forme haute temperature
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 76
_journal_page_last 81
_journal_volume 144
_journal_year 1976
_chemical_formula_structural 'Ag3 P O4'
_chemical_formula_sum 'Ag3 O4 P'
_chemical_name_systematic 'Silver phosphate'
_space_group_IT_number 218
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 218
_symmetry_space_group_name_Hall 'P -4n 2 3'
_symmetry_space_group_name_H-M 'P -4 3 n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.026(5)
_cell_length_b 6.026(5)
_cell_length_c 6.026(5)
_cell_volume 218.8
_exptl_crystal_density_meas 6.35
_refine_ls_R_factor_all 0.042
_cod_database_code 1007043
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,y,-z
-y,z,-x
-z,x,-y
x,-y,-z
y,-z,-x
z,-x,-y
-x,-y,z
-y,-z,x
-z,-x,y
1/2+x,1/2+z,1/2+y
1/2+y,1/2+x,1/2+z
1/2+z,1/2+y,1/2+x
1/2-x,1/2-z,1/2+y
1/2-y,1/2-x,1/2+z
1/2-z,1/2-y,1/2+x
1/2+x,1/2-z,1/2-y
1/2+y,1/2-x,1/2-z
1/2+z,1/2-y,1/2-x
1/2-x,1/2+z,1/2-y
1/2-y,1/2+x,1/2-z
1/2-z,1/2+y,1/2-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
Ag1 Ag1+ 6 d 0.25 0. 0.5 1. 0 d
P1 P5+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.1486(9) 0.1486 0.1486 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
P5+ 5.000
O2- -2.000
|
1007044.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007044.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_1007044
loop_
_publ_author_name
'Durif, A'
'Averbuch-Pouchot, M T'
'Guitel, J C'
_publ_section_title
;
Structure d'un Decavanadate d'Hexasodium Hydrate
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 680
_journal_page_last 682
_journal_paper_doi 10.1107/S0567740880004116
_journal_volume 36
_journal_year 1980
_chemical_formula_structural 'NA6 V10 O28 (H2 O)18'
_chemical_formula_sum 'H36 Na6 O46 V10'
_chemical_name_systematic 'Hexasodium decavanadate 18-hydrate'
_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 101.23(5)
_cell_angle_beta 99.44(5)
_cell_angle_gamma 105.48(5)
_cell_formula_units_Z 1
_cell_length_a 11.65(5)
_cell_length_b 10.85(5)
_cell_length_c 8.56(1)
_cell_volume 995.7
_refine_ls_R_factor_all 0.03
_cod_database_code 1007044
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
V1 V5+ 2 i 0.24848(7) 0.18579(8) 0.30990(9) 1. 0 d
V2 V5+ 2 i 0.98662(6) 0.99462(7) 0.18646(8) 1. 0 d
V3 V5+ 2 i 0.27435(7) 0.19310(8) 0.95980(9) 1. 0 d
V4 V5+ 2 i 0.05858(6) 0.26773(7) 0.08439(6) 1. 0 d
V5 V5+ 2 i 0.20280(6) 0.92350(7) 0.04948(9) 1. 0 d
Na1 Na1+ 2 i 0.6920(2) 0.2429(2) 0.4758(3) 1. 0 d
Na2 Na1+ 2 i -0.0251(2) 0.2639(2) 0.4601(3) 1. 0 d
Na3 Na1+ 2 i 0.4875(2) 0.6432(2) 0.2789(2) 1. 0 d
O1 O2- 2 i 0.1139(2) 0.0825(3) 0.0594(3) 1. 0 d
O2 O2- 2 i 0.1586(3) 0.3061(3) 0.2855(4) 1. 0 d
O3 O2- 2 i 0.6223(3) 0.7357(3) 0.1233(4) 1. 0 d
O4 O2- 2 i 0.9291(3) 0.1427(3) 0.1552(4) 1. 0 d
O5 O2- 2 i 0.8178(3) 0.6881(3) 0.0226(4) 1. 0 d
O6 O2- 2 i 0.2527(3) 0.7979(3) 0.0378(4) 1. 0 d
O7 O2- 2 i 0.0910(3) 0.0814(3) 0.3615(3) 1. 0 d
O8 O2- 2 i 0.0055(3) 0.3915(4) 0.0943(3) 1. 0 d
O9 O2- 2 i 0.8597(3) 0.9097(3) 0.2401(4) 1. 0 d
O10 O2- 2 i 0.0503(3) 0.8518(3) 0.1279(3) 1. 0 d
O11 O2- 2 i 0.2754(3) 0.0230(3) 0.2603(4) 1. 0 d
O12 O2- 2 i 0.3458(3) 0.2513(3) 0.1790(4) 1. 0 d
O13 O2- 2 i 0.6977(3) -0.0285(3) 0.0459(4) 1. 0 d
O14 O2- 2 i 0.6702(3) 0.7469(3) 0.5063(4) 1. 0 d
O15 O2- 2 i 0.5572(3) 0.4559(3) 0.2382(4) 1. 2 d
O16 O2- 2 i 0.7955(4) 0.0850(4) 0.4647(5) 1. 2 d
O17 O2- 2 i 0.8423(3) 0.6303(4) 0.3385(4) 1. 2 d
O18 O2- 2 i 0.3288(3) 0.5713(3) 0.0383(4) 1. 2 d
O19 O2- 2 i 0.3526(3) 0.5553(3) 0.4411(4) 1. 2 d
O20 O2- 2 i 0.1128(4) 0.6614(4) 0.2995(4) 1. 2 d
O21 O2- 2 i 0.8318(4) 0.3591(4) 0.3300(4) 1. 2 d
O22 O2- 2 i 0.4546(5) 0.8532(4) 0.3719(6) 1. 2 d
O23 O2- 2 i 0.5535(4) 0.0908(5) 0.2308(6) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1007045.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007045.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_1007045
loop_
_publ_author_name
'Durif, A'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Crystal structure of a silver phosphate-tellurate: Te (O H)~6~ (Ag~2~ H
P O~4~)~2~
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 129
_journal_page_last 132
_journal_paper_doi 10.1002/zaac.19814720115
_journal_volume 472
_journal_year 1981
_chemical_formula_structural '(Ag2 H P O4)2 Te (O H)6'
_chemical_formula_sum 'Ag4 H8 O14 P2 Te'
_chemical_name_systematic
;
Bis(disilver hydrogenphosphate) tellurium(VI) hexahydroxide
;
_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 119.89(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.950(3)
_cell_length_b 20.52(1)
_cell_length_c 5.829(3)
_cell_volume 617.0
_refine_ls_R_factor_all 0.048
_cod_original_formula_sum 'H8 Ag4 O14 P2 Te'
_cod_database_code 1007045
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
Te1 Te6+ 2 a 0. 0. 0. 1. 0 d
Ag1 Ag1+ 4 e 0.0522(1) 0.19213(4) 0.0232(1) 1. 0 d
Ag2 Ag1+ 4 e 0.1344(1) 0.38728(4) 0.8046(1) 1. 0 d
P1 P5+ 4 e 0.8948(3) 0.33423(9) 0.1842(3) 1. 0 d
O1 O2- 4 e 0.366(1) 0.0131(3) 0.202(1) 1. 0 d
O2 O2- 4 e 0.027(1) 0.9204(3) 0.189(1) 1. 0 d
O3 O2- 4 e -0.051(1) 0.0505(3) 0.246(1) 1. 1 d
O4 O2- 4 e 0.438(1) 0.1875(3) 0.459(1) 1. 0 d
O5 O2- 4 e 0.636(1) 0.2991(3) 0.143(1) 1. 0 d
O6 O2- 4 e 0.117(1) 0.3132(3) 0.465(1) 1. 0 d
O7 O2- 4 e 0.841(1) 0.4071(3) 0.181(1) 1. 0 d
H1 H1+ 4 e -1. -1. -1. 4. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
Ag1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007046.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007046.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_1007046
loop_
_publ_author_name
'Durif, A'
'Maupin, G'
_publ_section_title 'Etude de deux germanates du type grenat'
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 440
_journal_page_last 441
_journal_paper_doi 10.1107/S0365110X61001418
_journal_volume 14
_journal_year 1961
_chemical_formula_structural 'NA2 Ca Sn2 Ge3 O12'
_chemical_formula_sum 'Ca Ge3 Na2 O12 Sn2'
_chemical_name_systematic
;
Disodium calcium ditin(IV) trigermanium oxide
;
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 230
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.43
_cell_length_b 12.43
_cell_length_c 12.43
_cell_volume 1920.5
_cod_database_code 1007046
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4-x,1/4-z,1/4-y
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
1/4-z,1/4-y,1/4-x
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
1/2-x,1/2-y,1/2-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
1/2-y,1/2-z,1/2-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
1/2-z,1/2-x,1/2-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-x,3/4-z,3/4-y
1/4-x,3/4+z,1/4+y
3/4+x,1/4+z,1/4-y
1/4+x,1/4-z,3/4+y
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+y,1/4+x,1/4-z
3/4-z,3/4-y,3/4-x
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+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
Ge1 Ge4+ 24 d 0.375 0. 0.25 1. 0 d
Sn1 Sn4+ 16 a 0. 0. 0. 1. 0 d
Na1 Na1+ 24 c 0.125 0. 0.25 0.667 0 d
Ca1 Ca2+ 24 c 0.125 0. 0.25 0.333 0 d
O1 O2- 96 h 0.035 0.05 0.645 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
Sn4+ 4.000
Na1+ 1.000
Ca2+ 2.000
O2- -2.000
|
1007047.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007047.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_1007047
loop_
_publ_author_name
'Durif, A'
'Maupin, G'
_publ_section_title 'Etude de deux germanates du type grenat'
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 440
_journal_page_last 441
_journal_paper_doi 10.1107/S0365110X61001418
_journal_volume 14
_journal_year 1961
_chemical_formula_structural 'Na2 Ca TI2 Ge3 O12'
_chemical_formula_sum 'Ca Ge3 Na2 O12 Ti2'
_chemical_name_systematic
;
Disodium calcium dititanium trigermanium oxide
;
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 230
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.359
_cell_length_b 12.359
_cell_length_c 12.359
_cell_volume 1887.8
_cod_database_code 1007047
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4-x,1/4-z,1/4-y
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
1/4-z,1/4-y,1/4-x
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
1/2-x,1/2-y,1/2-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
1/2-y,1/2-z,1/2-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
1/2-z,1/2-x,1/2-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-x,3/4-z,3/4-y
1/4-x,3/4+z,1/4+y
3/4+x,1/4+z,1/4-y
1/4+x,1/4-z,3/4+y
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+y,1/4+x,1/4-z
3/4-z,3/4-y,3/4-x
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+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
Ge1 Ge4+ 24 d 0.375 0. 0.25 1. 0 d
Ti1 Ti4+ 16 a 0. 0. 0. 1. 0 d
Na1 Na1+ 24 c 0.125 0. 0.25 0.667 0 d
Ca1 Ca2+ 24 c 0.125 0. 0.25 0.333 0 d
O1 O2- 96 h 0.035 0.05 0.645 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
Ti4+ 4.000
Na1+ 1.000
Ca2+ 2.000
O2- -2.000
|
1007048.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007048.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_1007048
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Crystal structure of K~3~ P Cr~4~ O~16~: A second example of a
quaternary phosphorus
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 253
_journal_page_last 258
_journal_paper_doi 10.1016/0022-4596(81)90042-6
_journal_volume 38
_journal_year 1981
_chemical_formula_structural 'K3 P Cr4 O16'
_chemical_formula_sum 'Cr4 K3 O16 P'
_chemical_name_systematic 'Potassium tetrakis(chromato)phosphate'
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 9
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 106.13(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.512(6)
_cell_length_b 11.74(2)
_cell_length_c 14.74(2)
_cell_volume 1581.2
_refine_ls_R_factor_all 0.055
_cod_database_code 1007048
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-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
Cr1 Cr6+ 4 a 0.4447 0.2361(3) 0.1411 1. 0 d
Cr2 Cr6+ 4 a 0.3327(4) 0.4351(3) 0.4588(2) 1. 0 d
Cr3 Cr6+ 4 a 0.3371(4) 0.0569(3) 0.4359(2) 1. 0 d
Cr4 Cr6+ 4 a 0.4491(4) 0.2643(3) 0.7614(2) 1. 0 d
P1 P5+ 4 a 0.1204(5) 0.2335(4) 0.4801(3) 1. 0 d
K1 K1+ 4 a 0.2080(6) 0.4622(5) 0.1725(3) 1. 0 d
K2 K1+ 4 a 0.1462(6) 0.2734(4) 0.8907(3) 1. 0 d
K3 K1+ 4 a 0.1884(6) 0.0097(5) 0.1606(4) 1. 0 d
O1 O2- 4 a 0.981(2) 0.165(1) 0.718(1) 1. 0 d
O2 O2- 4 a 0.994(2) 0.385(1) 0.688(1) 1. 0 d
O3 O2- 4 a 0.276(2) 0.233(2) 0.090(1) 1. 0 d
O4 O2- 4 a 0.042(3) 0.221(2) 0.567(2) 1. 0 d
O5 O2- 4 a 0.250(3) 0.494(3) 0.365(2) 1. 0 d
O6 O2- 4 a 0.968(3) 0.123(3) 0.950(2) 1. 0 d
O7 O2- 4 a 0.368(3) 0.473(2) 0.038(1) 1. 0 d
O8 O2- 4 a 0.212(2) 0.343(2) 0.495(2) 1. 0 d
O9 O2- 4 a -0.004(2) 0.431(2) .000(1) 1. 0 d
O10 O2- 4 a 0.333(2) 0.125(2) 0.341(1) 1. 0 d
O11 O2- 4 a 0.279(3) 0.065(2) 0.906(2) 1. 0 d
O12 O2- 4 a 0.214(2) 0.128(1) 0.494(1) 1. 0 d
O13 O2- 4 a 0.463(4) 0.383(2) 0.718(2) 1. 0 d
O14 O2- 4 a 0.288(2) 0.251(4) 0.744(2) 1. 0 d
O15 O2- 4 a 0.047(4) 0.311(3) 0.225(2) 1. 0 d
O16 O2- 4 a 0.501(2) 0.264(2) 0.888(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr6+ 6.000
P5+ 5.000
K1+ 1.000
O2- -2.000
|
1007049.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007049.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_1007049
loop_
_publ_author_name
'Tordjman, I'
'Tranqui, D'
'Durif, A'
'Averbuch, M T'
_publ_section_title
;
Structure cristalline du metaphosphate de nickel-ammonium rhomboedrique
Ni N H~4~ (P O~3~)~3~. Donnees cristallographique sur les
metaphosphates rhomboedriques du type M^II^ N H~4~ (P O~3~)3 (M^II^ =
Ni, Co, Mg)
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 242
_journal_page_last 246
_journal_volume 91
_journal_year 1968
_chemical_formula_structural 'Ni N H4 (P O3)3'
_chemical_formula_sum 'H4 N Ni O9 P3'
_chemical_name_systematic 'Nickel ammonium catena-phosphate'
_space_group_IT_number 155
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'R 3 2"'
_symmetry_space_group_name_H-M 'R 3 2 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 10.13
_cell_length_b 10.13
_cell_length_c 7.098
_cell_volume 630.8
_refine_ls_R_factor_all 0.12
_cod_original_sg_symbol_H-M 'R 3 2 H'
_cod_database_code 1007049
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,-z
x-y,-y,-z
-x,y-x,-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-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-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
Ni1 Ni2+ 3 a 0. 0. 0. 1. 0 d
N1 N3- 3 b 0. 0. 0.5 1. 4 d
P1 P5+ 9 e 0.43 0. 0.5 1. 0 d
O1 O2- 18 f 0.189 0.094 0.173 1. 0 d
O2 O2- 9 d 0.355 0. 0. 1. 0 d
H1 H1+ 18 f -1. -1. -1. 0.67 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
N3- -3.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007050.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007050.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_1007050
loop_
_publ_author_name
'Grenier, J C'
'Martin, C'
'Durif, A'
'Tranqui, D'
'Guitel, J C'
_publ_section_title
;
Une nouvelle forme du metaphosphate de baryum Ba (P O~3~)~2~
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 24
_journal_page_last 31
_journal_volume 90
_journal_year 1967
_chemical_formula_structural 'Ba (P O3)2'
_chemical_formula_sum 'Ba O6 P2'
_chemical_name_systematic 'Barium catena-phosphate'
_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 4.510(2)
_cell_length_b 13.44(2)
_cell_length_c 8.36(5)
_cell_volume 506.7
_refine_ls_R_factor_all 0.1
_cod_database_code 1007050
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
Ba1 Ba2+ 4 a 0.255 0.126 0.198 1. 0 d
P1 P5+ 4 a 0.715 0.353 0.226 1. 0 d
P2 P5+ 4 a 0.215 0.402 0.429 1. 0 d
O1 O2- 4 a 0.385 0.332 0.295 1. 0 d
O2 O2- 4 a 0.885 0.37 0.386 1. 0 d
O3 O2- 4 a 0.715 0.448 0.127 1. 0 d
O4 O2- 4 a 0.785 0.26 0.136 1. 0 d
O5 O2- 4 a 0.76 0.011 0.126 1. 0 d
O6 O2- 4 a 0.815 0.136 0.421 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
P5+ 5.000
O2- -2.000
|
1007051.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007051.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_1007051
loop_
_publ_author_name
'Durif, A'
'Grenier, J C'
'Joubert, J C'
'Duc Tran Qui'
_publ_section_title
;
Structure cristallographique de l'orthovanadate de lithium-cuivre, V Li
Cu O~4~
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 407
_journal_page_last 409
_journal_volume 89
_journal_year 1966
_chemical_formula_structural 'V Li Cu O4'
_chemical_formula_sum 'Cu Li O4 V'
_chemical_name_systematic 'Copper lithium vanadate'
_space_group_IT_number 74
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 74
_symmetry_space_group_name_Hall '-I 2b 2'
_symmetry_space_group_name_H-M 'I m m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.652
_cell_length_b 5.81
_cell_length_c 8.75
_cell_volume 287.3
_cod_database_code 1007051
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,-z
x,1/2-y,z
-x,-y,-z
-x,y,z
-x,1/2-y,z
-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,y,1/2-z
1/2+x,-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,-y,1/2+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
V1 V5+ 4 e 0. 0.25 0.387 1. 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
Li1 Li1+ 4 d 0.25 0.25 0.75 1. 0 d
O1 O2- 8 h 0. 0.01 0.275 1. 0 d
O2 O2- 8 i 0.23 0.25 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V5+ 5.000
Cu2+ 2.000
Li1+ 1.000
O2- -2.000
|
1007052.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007052.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_1007052
loop_
_publ_author_name
'Zilber, R'
'Durif, A'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Structure of Potassium Sulfate Tellurate: Te (O H)~6~ K~2~ S O~4~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2743
_journal_page_last 2745
_journal_paper_doi 10.1107/S0567740880009843
_journal_volume 36
_journal_year 1980
_chemical_formula_structural 'Te (O H)6 K2 S O4'
_chemical_formula_sum 'H6 K2 O10 S Te'
_chemical_name_systematic
;
Dipotassium tellurium(VI) sulfate hexahydroxide
;
_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 73.14(5)
_cell_angle_beta 103.05(5)
_cell_angle_gamma 116.97(5)
_cell_formula_units_Z 2
_cell_length_a 6.243(2)
_cell_length_b 6.647(2)
_cell_length_c 13.405(2)
_cell_volume 471.6
_refine_ls_R_factor_all 0.048
_cod_database_code 1007052
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
Te1 Te6+ 1 a 0. 0. 0. 1. 0 d
Te2 Te6+ 1 h 0.5 0.5 0.5 1. 0 d
S1 S6+ 2 i 0.7488(4) 0.2845(3) 0.2516(2) 1. 0 d
K1 K1+ 2 i 0.0784(5) 0.8826(5) 0.3505(3) 1. 0 d
K2 K1+ 2 i 0.3061(5) 0.5915(5) 0.1497(3) 1. 0 d
O1 O2- 2 i 0.1063(14) 0.3262(2) 0.9893(7) 1. 1 d
O2 O2- 2 i 0.7304(14) 0.9371(13) 0.0690(7) 1. 1 d
O3 O2- 2 i 0.1936(15) 0.9782(14) 0.1330(7) 1. 1 d
O4 O2- 2 i 0.2086(16) 0.2707(15) 0.4436(8) 1. 1 d
O5 O2- 2 i 0.3228(15) 0.6656(15) 0.5075(8) 1. 1 d
O6 O2- 2 i 0.5613(16) 0.6787(15) 0.3587(7) 1. 1 d
O7 O2- 2 i 0.6034(14) 0.3692(15) 0.1593(8) 1. 0 d
O8 O2- 2 i 0.5835(16) 0.1201(16) 0.3314(7) 1. 0 d
O9 O2- 2 i 0.8650(16) 0.1638(15) 0.2179(8) 1. 0 d
O10 O2- 2 i 0.9394(18) 0.4771(16) 0.2938(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
S6+ 6.000
K1+ 1.000
O2- -2.000
H1+ 1.000
|
1007053.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007053.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_1007053
loop_
_publ_author_name
'Boudjada, A'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure d'un Orthoarsenate Acide de Cadmium: Cd H~10~ (As O~4~)~4~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 133
_journal_page_last 135
_journal_paper_doi 10.1107/S0567740880002609
_journal_volume 36
_journal_year 1980
_chemical_formula_structural 'Cd H10 (As O4)4'
_chemical_formula_sum 'As4 Cd H10 O16'
_chemical_name_systematic 'Cadmium decahydrogentetrakis(arsenate)'
_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 105.17(1)
_cell_angle_beta 95.13(5)
_cell_angle_gamma 91.85(8)
_cell_formula_units_Z 1
_cell_length_a 5.69(5)
_cell_length_b 7.42(4)
_cell_length_c 8.60(6)
_cell_volume 348.4
_refine_ls_R_factor_all 0.056
_cod_original_formula_sum 'H10 As4 Cd O16'
_cod_database_code 1007053
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
As1 As5+ 2 i 0.13564(9) 0.45813(8) 0.25314(8) 1. 0 d
As2 As5+ 2 i 0.47588(9) 0.05485(8) 0.77083(8) 1. 0 d
Cd1 Cd2+ 1 a 0. 0. 0. 1. 0 d
O1 O2- 2 i 0.9380(7) 0.2825(5) 0.1742(6) 1. 0 d
O2 O2- 2 i 0.0145(7) 0.6667(5) 0.2889(6) 1. 0 d
O3 O2- 2 i 0.3550(7) 0.4726(5) 0.1332(5) 1. 0 d
O4 O2- 2 i 0.2613(7) 0.4465(6) 0.4372(6) 1. 0 d
O5 O2- 2 i 0.7661(6) 0.1547(5) 0.8017(5) 1. 0 d
O6 O2- 2 i 0.4186(7) 0.8219(6) 0.6921(6) 1. 0 d
O7 O2- 2 i 0.3253(6) 0.1312(5) 0.9283(5) 1. 0 d
O8 O2- 2 i 0.3840(7) 0.1594(6) 0.6214(5) 1. 0 d
H1 H1+ 2 i -1. -1. -1. 5. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
As5+ 5.000
Cd2+ 2.000
O2- -2.000
H1+ 1.000
|
1007054.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007054.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_1007054
loop_
_publ_author_name
'Durif, A'
_publ_section_title 'Structure de Ge U O~4~'
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 533
_journal_page_last 533
_journal_paper_doi 10.1107/S0365110X56001418
_journal_volume 9
_journal_year 1956
_chemical_formula_structural 'Ge U O4'
_chemical_formula_sum 'Ge O4 U'
_chemical_name_systematic 'Germanium uranium(IV) oxide'
_space_group_IT_number 88
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.084
_cell_length_b 5.084
_cell_length_c 11.226
_cell_volume 290.2
_cod_original_sg_symbol_H-M 'I 41/a S'
_cod_database_code 1007054
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
-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-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
Ge1 Ge4+ 4 a 0. 0. 0. 1. 0 d
U1 U4+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 f 0.27 0.11 0.08 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
U4+ 4.000
O2- -2.000
|
1007055.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007055.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_1007055
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
'Tordjman, I'
'Laugt, M'
_publ_section_title
;
Structure cristalline de Cd (H~2~ P O~4~)~2~ (H~2~ O)~2~
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 278
_journal_page_last 280
_journal_volume 96
_journal_year 1973
_chemical_formula_structural 'CD (H2 P O4)2 (H2 O)2'
_chemical_formula_sum 'Cd H8 O10 P2'
_chemical_name_systematic 'CADMIUM DIHYDROGENPHOSPHATE DIHYDRATE'
_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 93.79(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.352(2)
_cell_length_b 10.425(2)
_cell_length_c 5.406(2)
_cell_volume 413.4
_refine_ls_R_factor_all 0.043
_cod_original_formula_sum 'H8 Cd O10 P2'
_cod_database_code 1007055
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
Cd1 Cd2+ 2 a 0. 0. 0. 1. 0 d
P1 P5+ 4 e 0.3327(2) 0.2162(1) 0.2473(3) 1. 0 d
O1 O2- 4 e 0.3652(6) 0.3587(4) 0.2229(8) 1. 0 d
O2 O2- 4 e 0.4596(7) 0.1376(5) 0.0816(8) 1. 0 d
O3 O2- 4 e 0.3813(7) 0.1741(4) 0.5230(8) 1. 0 d
O4 O2- 4 e 0.1409(6) 0.1746(4) 0.1758(9) 1. 0 d
O5 O2- 4 e 0.2776(6) 0.4640(5) 0.7755(8) 1. 0 d
H1 H1+ 4 e -1. -1. -1. 4. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007056.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007056.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_1007056
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Tordjman, I'
_publ_section_title
;
Cadmium trimetaphosphate tetradecahydrate, Cd~3~ (P~3~ O~9~)~2~ (H~2~
O)~14~
;
_journal_coden_ASTM CSCMCS
_journal_name_full 'Crystal Structure Communications'
_journal_page_first 89
_journal_page_last 90
_journal_volume 2
_journal_year 1973
_chemical_formula_structural 'CD3 (P3 O9)2 (H2 O)14'
_chemical_formula_sum 'Cd3 H28 O32 P6'
_chemical_name_systematic 'CADMIUM CYCLO-TRIPHOSPHATE 14-HYDRATE'
_space_group_IT_number 147
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 147
_symmetry_space_group_name_Hall '-P 3'
_symmetry_space_group_name_H-M 'P -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 12.228(5)
_cell_length_b 12.228(5)
_cell_length_c 5.451(3)
_cell_volume 705.9
_refine_ls_R_factor_all 0.073
_cod_original_formula_sum 'H28 Cd3 O32 P6'
_cod_database_code 1007056
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,-z
y,y-x,-z
x-y,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
Cd1 Cd2+ 3 e 0.5 0.5 0. 1. 0 d
P1 P5+ 6 g 0.6450(6) 0.4578(5) 0.4903(10) 1. 0 d
O1 O2- 6 g 0.5407(15) 0.3135(16) 0.5311(32) 1. 0 d
O2 O2- 6 g 0.6416(19) 0.4843(20) 0.2219(32) 1. 0 d
O3 O2- 6 g 0.6263(17) 0.5348(17) 0.6684(38) 1. 0 d
O4 O2- 6 g 0.6177(20) 0.7155(17) 0.0102(34) 1. 2 d
O5 O2- 6 g -1. -1. -1. 1.333 0 dum
H1 H1+ 6 g -1. -1. -1. 4.667 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007057.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007057.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_1007057
loop_
_publ_author_name
'Grenier, J C'
'Durif, A'
'Martin, C'
_publ_section_title
;
Structure cristalline de Ca K~3~ H (P O~4~)~2~
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 30
_journal_page_last 32
_journal_volume 92
_journal_year 1969
_chemical_formula_structural 'K3 Ca H (P O4)2'
_chemical_formula_sum 'Ca H K3 O8 P2'
_chemical_name_systematic 'Tripotassium calcium hydrogenbis(phosphate)'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 94.10(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.880(5)
_cell_length_b 5.733(2)
_cell_length_c 7.432(4)
_cell_volume 419.9
_refine_ls_R_factor_all 0.09
_cod_original_formula_sum 'H Ca K3 O8 P2'
_cod_database_code 1007057
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-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
K1 K1+ 2 a 0. 0. 0. 1. 0 d
K2 K1+ 4 i 0.334 0. 0.312 1. 0 d
Ca1 Ca2+ 2 c 0. 0. 0.5 1. 0 d
P1 P5+ 4 i 0.333 0. 0.739 1. 0 d
O1 O2- 4 i 0.367 0. 0.941 1. 0 d
O2 O2- 4 i 0.177 0. 0.721 1. 0 d
O3 O2- 8 j 0.417 0.213 0.683 1. 0 d
H1 H1+ 4 i -1. -1. -1. 0.5 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Ca2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007058.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007058.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_1007058
loop_
_publ_author_name
'Masse, R'
'Durif, A'
'Guitel, J C'
'Tordjman, I'
_publ_section_title
;
Structure cristalline du monophosphate lacunaire K Ti~2~ (P O~4~)~3~.
Monophosphates lacunaires Nb Ge (P O~4~)~3~ et M(V) Ti (P O~4~)~3~ pour
M(V) = Sb, Nb, Ta
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 47
_journal_page_last 55
_journal_volume 95
_journal_year 1972
_chemical_formula_structural 'K Ti2 (P O4)3'
_chemical_formula_sum 'K O12 P3 Ti2'
_chemical_name_systematic 'Potassium dititanium phosphate'
_space_group_IT_number 198
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 198
_symmetry_space_group_name_Hall 'P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P 21 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.770(6)
_cell_length_b 9.770(6)
_cell_length_c 9.770(6)
_cell_volume 932.6
_exptl_crystal_density_meas 2.99(5)
_refine_ls_R_factor_all 0.1
_cod_database_code 1007058
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
1/2+x,1/2-y,-z
1/2+y,1/2-z,-x
1/2+z,1/2-x,-y
-x,1/2+y,1/2-z
-y,1/2+z,1/2-x
-z,1/2+x,1/2-y
1/2-x,-y,1/2+z
1/2-y,-z,1/2+x
1/2-z,-x,1/2+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
Ti1 Ti4+ 4 a 0.5865(3) 0.5865(3) 0.5865(3) 1. 0 d
Ti2 Ti4+ 4 a 0.8624(3) 0.8624(3) 0.8624(3) 1. 0 d
K1 K1+ 4 a 0.2818(6) 0.2818(6) 0.2818(6) 0.80(3) 0 d
K2 K1+ 4 a 0.0730(23) 0.0730(23) 0.0730(23) 0.20(3) 0 d
P1 P5+ 12 b 0.6266(4) 0.4543(4) 0.2720(4) 1. 0 d
O1 O2- 12 b 0.648(1) 0.499(1) 0.421(1) 1. 0 d
O2 O2- 12 b 0.763(1) 0.476(1) 0.196(1) 1. 0 d
O3 O2- 12 b 0.582(1) 0.304(1) 0.264(1) 1. 0 d
O4 O2- 12 b 0.515(1) 0.541(1) 0.203(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 4.000
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1007059.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007059.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_1007059
loop_
_publ_author_name
'Laugt, M'
'Durif, A'
_publ_section_title 'Etude systematique des phosphates condenses'
_journal_coden_ASTM SESOLV
_journal_name_full
;
Seminaire de Chimie de l'Etat Solide 1971-72
;
_journal_page_first 157
_journal_page_last 175
_journal_volume 1972
_journal_year 1972
_chemical_formula_structural '(N H4) Cu (P O3)3'
_chemical_formula_sum 'Cu H4 N O9 P3'
_chemical_name_systematic 'Ammonium copper catena-phosphate'
_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 97.16
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.182
_cell_length_b 11.544
_cell_length_c 13.06
_cell_volume 775.2
_cod_original_formula_sum 'H4 Cu N O9 P3'
_cod_database_code 1007059
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
N1 N3- 4 e 0.041(60) 0.225(53) 0.240(25) 1. 4 d
Cu1 Cu2+ 2 c 0. 0.5 0. 1. 0 d
Cu2 Cu2+ 2 a 0. 0. 0. 1. 0 d
P1 P5+ 4 e 0.753(8) 0.26(1) 0.007(5) 1. 0 d
P2 P5+ 4 e 0.495(11) 0.411(10) 0.140(8) 1. 0 d
P3 P5+ 4 e 0.462(10) 0.420(6) 0.359(5) 1. 0 d
O1 O2- 4 e 0.577(28) 0.388(48) 0.256(17) 1. 0 d
O2 O2- 4 e 0.616(41) 0.290(53) 0.092(17) 1. 0 d
O3 O2- 4 e 0.485(41) 0.294(57) 0.417(17) 1. 0 d
O4 O2- 4 e 0.933(62) 0.160(52) 0.018(18) 1. 0 d
O5 O2- 4 e 0.869(42) 0.149(37) 0.430(21) 1. 0 d
O6 O2- 4 e 0.207(35) 0.419(53) 0.124(16) 1. 0 d
O7 O2- 4 e 0.179(42) 0.446(59) 0.259(19) 1. 0 d
O8 O2- 4 e 0.696(45) 0.50(7) 0.103(17) 1. 0 d
O9 O2- 4 e 0.688(42) 0.505(71) 0.405(17) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Cu2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007060.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007060.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_1007060
loop_
_publ_author_name
'Laugt, M'
'Durif, A'
_publ_section_title 'Etude systematique des phosphates condenses'
_journal_coden_ASTM SESOLV
_journal_name_full
;
Seminaire de Chimie de l'Etat Solide 1971-72
;
_journal_page_first 157
_journal_page_last 175
_journal_volume 1972
_journal_year 1972
_chemical_formula_structural 'Cu2 P4 O12'
_chemical_formula_sum 'Cu2 O12 P4'
_chemical_name_systematic 'Copper cyclo-tetraphosphate'
_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 118.58
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.562
_cell_length_b 8.088
_cell_length_c 9.574
_cell_volume 854.2
_cod_database_code 1007060
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
Cu2 Cu2+ 4 e 0. 0.55410(16) 0.25 1. 0 d
P1 P5+ 8 f 0.31167(17) 0.50197(24) 0.30487(22) 1. 0 d
P2 P5+ 8 f 0.51093(16) 0.74175(24) 0.47652(21) 1. 0 d
O1 O2- 8 f 0.41945(52) 0.62695(77) 0.33467(67) 1. 0 d
O2 O2- 8 f 0.37219(54) 0.37105(79) 0.44606(74) 1. 0 d
O3 O2- 8 f 0.27059(58) 0.42681(77) 0.14731(71) 1. 0 d
O4 O2- 8 f 0.21697(51) 0.59032(70) 0.32839(67) 1. 0 d
O5 O2- 8 f 0.53844(52) 0.23235(70) 0.40920(68) 1. 0 d
O6 O2- 8 f 0.45884(56) 0.11302(75) 0.59067(71) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
P5+ 5.000
O2- -2.000
|
1007061.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007061.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_1007061
loop_
_publ_author_name
'Tordjman, I'
'Martin, C'
'Durif, A'
_publ_section_title
;
Structure cristalline du tetrametaphosphate de strontium-potassium: Sr
K~2~ (P O~3~)~4~
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 293
_journal_page_last 298
_journal_volume 90
_journal_year 1967
_chemical_formula_structural 'K2 Sr (P O3)4'
_chemical_formula_sum 'K2 O12 P4 Sr'
_chemical_name_systematic 'Dipotassium strontium catena-phosphate'
_space_group_IT_number 82
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 82
_symmetry_space_group_name_Hall 'I -4'
_symmetry_space_group_name_H-M 'I -4'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.445
_cell_length_b 7.445
_cell_length_c 10.17
_cell_volume 563.7
_refine_ls_R_factor_all 0.07
_cod_database_code 1007061
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,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+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
K1 K1+ 4 e 0. 0. 0.328 1. 0 d
Sr1 Sr2+ 2 c 0. 0.5 0.25 1. 0 d
P1 P5+ 8 g 0.154 0.217 -0.03 1. 0 d
O1 O2- 8 g 0.186 0.06 0.066 1. 0 d
O2 O2- 8 g 0.193 0.385 0.048 1. 0 d
O3 O2- 8 g 0.24 0.189 -0.16 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Sr2+ 2.000
P5+ 5.000
O2- -2.000
|
1007062.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007062.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_1007062
loop_
_publ_author_name
'Bagieu-Beucher, M'
'Tordjman, I'
'Durif, A'
_publ_section_title
;
Structure cristalline du trimetaphosphate de cerium(III) trihydrate: Ce
P~3~ O~9~ (H~2~ O)~3~
;
_journal_coden_ASTM RVCMA8
_journal_name_full 'Revue de Chimie Minerale'
_journal_page_first 753
_journal_page_last 760
_journal_volume 8
_journal_year 1971
_chemical_formula_structural 'Ce P3 O9 (H2 O)3'
_chemical_formula_sum 'Ce H6 O12 P3'
_chemical_name_systematic 'Cerium cyclo-triphosphate trihydrate'
_space_group_IT_number 174
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 174
_symmetry_space_group_name_Hall 'P -6'
_symmetry_space_group_name_H-M 'P -6'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 6.770(3)
_cell_length_b 6.770(3)
_cell_length_c 6.079(3)
_cell_volume 241.3
_refine_ls_R_factor_all 0.058
_cod_original_formula_sum 'H6 Ce O12 P3'
_cod_database_code 1007062
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,-z
-y,x-y,-z
y-x,-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
Ce1 Ce3+ 1 d 0.3333 0.6667 0.5 1. 0 d
P1 P5+ 3 j 0.212(3) 0.266(3) 0. 1. 0 d
O1 O2- 3 j 0.238(7) 0.046(5) 0. 1. 0 d
O2 O2- 6 l 0.322(5) 0.403(4) 0.204(4) 1. 0 d
O3 O2- 3 k 0.701(4) 0.630(5) 0.5 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce3+ 3.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007063.cif | #------------------------------------------------------------------------------
#$Date: 2016-12-18 23:47:55 +0200 (Sun, 18 Dec 2016) $
#$Revision: 189207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007063.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_1007063
loop_
_publ_author_name
'Boudjada, N.'
'Averbuch-Pouchot, M. T.'
'Durif, A.'
_publ_section_title
;
Structure d'un Trimetaphosphate-Tellurate de Potassium Dihydrate Te (O
H)~6~ K~3~ P~3~ O~9~ (H~2~ O)~2~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 647
_journal_page_last 649
_journal_paper_doi 10.1107/S0567740881003774
_journal_volume 37
_journal_year 1981
_chemical_formula_structural 'Te (O H)6 (K3 P3 O9) (H2 O)2'
_chemical_formula_sum 'H10 K3 O17 P3 Te'
_chemical_name_systematic
;
Tellurium tripotassium hexahydroxide cyclo-triphosphate dihydrate
;
_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 108.01(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.61(4)
_cell_length_b 7.456(2)
_cell_length_c 14.84(4)
_cell_volume 1642.6
_refine_ls_R_factor_all 0.03
_cod_database_code 1007063
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
Te1 Te6+ 4 e 0.18772(2) 0.25191(6) 0.10579(3) 1. 0 d
K1 K1+ 4 e 0.60839(8) 0.7988(2) 0.5051(1) 1. 0 d
K2 K1+ 4 e 0.44721(8) 0.0503(2) 0.2716(1) 1. 0 d
K3 K1+ 4 e 0.94655(9) 0.3136(2) 0.3718(1) 1. 0 d
P1 P5+ 4 e 0.74625(9) 0.1616(2) 0.6492(1) 1. 0 d
P2 P5+ 4 e 0.62505(9) 0.2787(2) 0.4688(1) 1. 0 d
P3 P5+ 4 e 0.60188(9) 0.4089(2) 0.6443(1) 1. 0 d
O1 O2- 4 e 0.1999(3) 0.2615(8) -0.0184(3) 1. 1 d
O2 O2- 4 e 0.1810(3) 0.2552(7) 0.2319(3) 1. 1 d
O3 O2- 4 e 0.1980(3) -0.0023(6) 0.1083(3) 1. 1 d
O4 O2- 4 e 0.3141(3) 0.2940(6) 0.1477(3) 1. 1 d
O5 O2- 4 e 0.0606(2) 0.2168(6) 0.0588(3) 1. 1 d
O6 O2- 4 e 0.1646(3) 0.5083(6) 0.0985(4) 1. 1 d
O7 O2- 4 e 0.7058(3) -0.0116(6) 0.6638(3) 1. 0 d
O8 O2- 4 e 0.8450(2) 0.3119(6) 0.1874(3) 1. 0 d
O9 O2- 4 e 0.6459(3) 0.3719(7) 0.3901(3) 1. 0 d
O10 O2- 4 e 0.5573(3) 0.1348(6) 0.4495(3) 1. 0 d
O11 O2- 4 e 0.5321(2) 0.2818(5) 0.6525(3) 1. 0 d
O12 O2- 4 e 0.6033(3) 0.5928(6) 0.6820(3) 1. 0 d
O13 O2- 4 e 0.7190(2) 0.2936(5) 0.0384(3) 1. 0 d
O14 O2- 4 e 0.7002(2) 0.3234(6) 0.6892(3) 1. 0 d
O15 O2- 4 e 0.6001(2) 0.4300(5) 0.5357(3) 1. 0 d
O16 O2- 4 e -0.9001(3) 0.4558(7) 0.3405(3) 1. 2 d
O17 O2- 4 e 0.0404(3) -0.0286(8) 0.3952(4) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1007064.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007064.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_1007064
loop_
_publ_author_name
'Zilber, R'
'Durif, A'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Structure of Ammonium Sulfate Tellurate Te (O H)~6~ (N H~4~)~2~ S O~4~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 650
_journal_page_last 652
_journal_paper_doi 10.1107/S0567740881003786
_journal_volume 37
_journal_year 1981
_chemical_formula_structural 'Te (O H)6 (N H4)2 S O4'
_chemical_formula_sum 'H14 N2 O10 S Te'
_chemical_name_systematic 'Tellurium diammonium hexahydroxide sulfate'
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 9
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 106.75(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.741(8)
_cell_length_b 6.631(2)
_cell_length_c 11.405(7)
_cell_volume 995.1
_refine_ls_R_factor_all 0.024
_cod_database_code 1007064
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-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
Te1 Te6+ 4 a 0.25 0.2486(6) 0. 1. 0 d
S1 S6+ 4 a -0.0011(5) 0.2405(5) 0.2454(5) 1. 0 d
O1 O2- 4 a 0.9202(5) 0.263(2) 0.1160(6) 1. 0 d
O2 O2- 4 a 0.0867(5) 0.375(1) 0.2383(6) 1. 0 d
O3 O2- 4 a 0.0325(6) 0.029(1) 0.2528(8) 1. 0 d
O4 O2- 4 a 0.4566(6) 0.195(1) 0.8343(7) 1. 0 d
O5 O2- 4 a 0.3847(5) 0.147(1) 0.0785(9) 1. 1 d
O6 O2- 4 a 0.2139(7) -0.011(1) 0.9286(9) 1. 1 d
O7 O2- 4 a 0.2180(6) 0.159(2) 0.1402(8) 1. 1 d
O8 O2- 4 a 0.1143(5) 0.336(1) 0.9248(6) 1. 1 d
O9 O2- 4 a 0.2703(6) 0.483(1) 0.1029(8) 1. 1 d
O10 O2- 4 a 0.3005(6) 0.386(1) 0.8786(7) 1. 1 d
N1 N3- 4 a 0.3980(6) 0.237(2) 0.4075(7) 1. 4 d
N2 N3- 4 a 0.6047(6) 0.247(3) 0.1517(7) 1. 4 d
H1 H1+ 4 a 0.889(8) 0.527(19) 0.128(10) 1. 0 d
H2 H1+ 4 a 0.615(10) 0.627(22) 0.394(12) 1. 0 d
H3 H1+ 4 a 0.173(10) 0.207(30) 0.161(12) 1. 0 d
H4 H1+ 4 a 0.120(4) 0.602(9) 0.422(5) 1. 0 d
H5 H1+ 4 a 0.329(5) 0.520(12) 0.113(6) 1. 0 d
H6 H1+ 4 a 0.313(12) 0.420(27) 0.839(14) 1. 0 d
H7 H1+ 4 a -1. -1. -1. 8. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
S6+ 6.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1007065.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007065.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_1007065
loop_
_publ_author_name
'Joubert, J C'
'Grenier, J C'
'Durif, A'
_publ_section_title
;
Etude cristallographique de l'orthovanadate de lithium-cuivre.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2472
_journal_page_last 2475
_journal_volume 260
_journal_year 1965
_chemical_formula_structural 'V Li Cu O4'
_chemical_formula_sum 'Cu Li O4 V'
_chemical_name_systematic 'Vanadium lithium copper oxide'
_space_group_IT_number 74
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 74
_symmetry_space_group_name_Hall '-I 2b 2'
_symmetry_space_group_name_H-M 'I m m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.652(5)
_cell_length_b 5.810(5)
_cell_length_c 8.750(5)
_cell_volume 287.3
_cod_database_code 1007065
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,-z
x,1/2-y,z
-x,-y,-z
-x,y,z
-x,1/2-y,z
-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,y,1/2-z
1/2+x,-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,-y,1/2+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
V1 V5+ 4 e 0. 0.25 0.375 1. 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
Li1 Li1+ 4 d 0.25 0.25 0.75 1. 0 d
O1 O2- 8 h 0. 0. 0.25 1. 0 d
O2 O2- 8 i 0.25 0.25 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V5+ 5.000
Cu2+ 2.000
Li1+ 1.000
O2- -2.000
|
1007066.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007066.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_1007066
loop_
_publ_author_name
'Joubert, J C'
'Durif, A'
_publ_section_title
;
Etude de deux types d'ordre dans le spinelle Mn~3~ Li~2~ Zn O~8~
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 4482
_journal_page_last 4485
_journal_volume 258
_journal_year 1964
_chemical_formula_structural 'Mn3 Li2 Zn O8'
_chemical_formula_sum 'Li2 Mn3 O8 Zn'
_chemical_name_systematic 'Trimanganese(IV) dilithium zinc oxide'
_space_group_IT_number 212
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 212
_symmetry_space_group_name_Hall 'P 4acd 2ab 3'
_symmetry_space_group_name_H-M 'P 43 3 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.193(3)
_cell_length_b 8.193(3)
_cell_length_c 8.193(3)
_cell_volume 550.0
_cod_database_code 1007066
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
y,z,x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/2-y,-z,1/2+x
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
1/4-z,1/4-y,1/4-x
3/4+z,3/4-y,1/4+x
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
3/4-z,1/4+y,3/4+x
1/4+z,3/4+y,3/4-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 0.125 0.125 0.125 1. 0 d
Mn1 Mn4+ 12 d 0.125 0.375 -0.125 1. 0 d
Zn1 Zn2+ 8 c 0. 0. 0. 0.5 0 d
Li2 Li1+ 8 c 0. 0. 0. 0.5 0 d
O1 O2- 24 e 0.125 0.125 0.375 1. 0 d
O2 O2- 8 c 0.375 0.375 0.375 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Mn4+ 4.000
Zn2+ 2.000
O2- -2.000
|
1007067.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007067.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_1007067
loop_
_publ_author_name
'Joubert, J C'
'Durif, A'
_publ_section_title
;
Etude de deux types d'ordre dans le spinelle Mn~3~ Li~2~ Zn O~8~
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 4482
_journal_page_last 4485
_journal_volume 258
_journal_year 1964
_chemical_formula_structural 'Mn3 Li2 Zn O8'
_chemical_formula_sum 'Li2 Mn3 O8 Zn'
_chemical_name_systematic 'Trimanganese(IV) dilithium zinc oxide'
_space_group_IT_number 198
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 198
_symmetry_space_group_name_Hall 'P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P 21 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.192(3)
_cell_length_b 8.192(3)
_cell_length_c 8.192(3)
_cell_volume 549.8
_cod_database_code 1007067
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
1/2+x,1/2-y,-z
1/2+y,1/2-z,-x
1/2+z,1/2-x,-y
-x,1/2+y,1/2-z
-y,1/2+z,1/2-x
-z,1/2+x,1/2-y
1/2-x,-y,1/2+z
1/2-y,-z,1/2+x
1/2-z,-x,1/2+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
Mn1 Mn4+ 12 b 0.125 0.375 0.875 1. 0 d
Li1 Li1+ 4 a 0.625 0.625 0.625 1. 0 d
Li2 Li1+ 4 a 0.25 0.25 0.25 1. 0 d
Zn1 Zn2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 12 b 0.125 0.125 0.375 1. 0 d
O2 O2- 12 b 0.125 0.875 0.125 1. 0 d
O3 O2- 4 a 0.375 0.375 0.375 1. 0 d
O4 O2- 4 a 0.875 0.875 0.875 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn4+ 4.000
Li1+ 1.000
Zn2+ 2.000
O2- -2.000
|
1007068.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007068.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_1007068
loop_
_publ_author_name
'Eymond, S'
'Durif, A'
'Martin, C'
_publ_section_title
;
Structure cristalline du monoarseniate de nickelbaryum: Ba Ni~2~ (As
O~4~)~2~
;
_journal_coden_ASTM CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 1694
_journal_page_last 1696
_journal_volume 268
_journal_year 1969
_chemical_formula_structural 'Ba Ni2 (As O4)2'
_chemical_formula_sum 'As2 Ba Ni2 O8'
_chemical_name_systematic 'Barium dinickel arsenate'
_space_group_IT_number 148
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3'
_symmetry_space_group_name_H-M 'R -3 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 4.945(5)
_cell_length_b 4.945(5)
_cell_length_c 23.61(2)
_cell_volume 500.0
_refine_ls_R_factor_all 0.106
_cod_original_sg_symbol_H-M 'R -3 H'
_cod_database_code 1007068
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-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-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
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
Ba1 Ba2+ 3 a 0. 0. 0. 1. 0 d
As1 As5+ 6 c 0. 0. 0.427 1. 0 d
Ni1 Ni2+ 6 c 0. 0. 0.167 1. 0 d
O1 O2- 6 c 0. 0. 0.355 1. 0 d
O2 O2- 18 f 0.328 0.328 0.113 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
As5+ 5.000
Ni2+ 2.000
O2- -2.000
|
1007069.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007069.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_1007069
loop_
_publ_author_name
'Durif, A'
'Joubert, J C'
_publ_section_title 'Etude de deux germanates spinelles.'
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2471
_journal_page_last 2473
_journal_volume 255
_journal_year 1962
_chemical_formula_structural 'Ge3 Zn Li2 O8'
_chemical_formula_sum 'Ge3 Li2 O8 Zn'
_chemical_name_systematic 'Trigermanium zinc dilithium oxide'
_space_group_IT_number 212
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 212
_symmetry_space_group_name_Hall 'P 4acd 2ab 3'
_symmetry_space_group_name_H-M 'P 43 3 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.190(2)
_cell_length_b 8.190(2)
_cell_length_c 8.190(2)
_cell_volume 549.4
_cod_database_code 1007069
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
y,z,x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/2-y,-z,1/2+x
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
1/4-z,1/4-y,1/4-x
3/4+z,3/4-y,1/4+x
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
3/4-z,1/4+y,3/4+x
1/4+z,3/4+y,3/4-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 0.625 0.625 0.625 1. 0 d
Li2 Li1+ 8 c 0. 0. 0. 0.5 0 d
Zn1 Zn2+ 8 c 0. 0. 0. 0.5 0 d
Ge1 Ge4+ 12 d 0.125 0.375 -0.125 1. 0 d
O1 O2- 24 e 0.125 0.125 0.375 1. 0 d
O2 O2- 8 c 0.375 0.375 0.375 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Zn2+ 2.000
Ge4+ 4.000
O2- -2.000
|
1007070.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007070.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_1007070
loop_
_publ_author_name
'Durif, A'
'Joubert, J C'
_publ_section_title 'Etude de deux germanates spinelles.'
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2471
_journal_page_last 2473
_journal_volume 255
_journal_year 1962
_chemical_formula_structural 'Ge3 Co Li2 O8'
_chemical_formula_sum 'Co Ge3 Li2 O8'
_chemical_name_systematic 'Trigermanium cobalt dilithium oxide'
_space_group_IT_number 212
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 212
_symmetry_space_group_name_Hall 'P 4acd 2ab 3'
_symmetry_space_group_name_H-M 'P 43 3 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.204(2)
_cell_length_b 8.204(2)
_cell_length_c 8.204(2)
_cell_volume 552.2
_cod_database_code 1007070
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
y,z,x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/2-y,-z,1/2+x
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
1/4-z,1/4-y,1/4-x
3/4+z,3/4-y,1/4+x
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
3/4-z,1/4+y,3/4+x
1/4+z,3/4+y,3/4-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 0.625 0.625 0.625 1. 0 d
Li2 Li1+ 8 c 0. 0. 0. 0.5 0 d
Co1 Co2+ 8 c 0. 0. 0. 0.5 0 d
Ge1 Ge4+ 12 d 0.125 0.375 -0.125 1. 0 d
O1 O2- 24 e 0.125 0.125 0.375 1. 0 d
O2 O2- 8 c 0.375 0.375 0.375 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Co2+ 2.000
Ge4+ 4.000
O2- -2.000
|
1007071.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007071.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_1007071
loop_
_publ_author_name
'Zilber, R'
'Durif, A'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Structure of Thallium Sulfate Tellurate (Te (O H)~6~) (Tl~2~ S O~4~)
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1554
_journal_page_last 1556
_journal_paper_doi 10.1107/S0567740882006359
_journal_volume 38
_journal_year 1982
_chemical_formula_structural '(Te (O H)6) (Tl2 S O4)'
_chemical_formula_sum 'H6 O10 S Te Tl2'
_chemical_name_systematic 'Thallium sulfate hexahydroxotellurate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 110.85(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.053(5)
_cell_length_b 7.205(1)
_cell_length_c 12.354(6)
_cell_volume 1002.6
_refine_ls_R_factor_all 0.055
_cod_database_code 1007071
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-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
Tl1 Tl1+ 4 e 0.1449(1) 0.0018(2) 0.3514(1) 1. 0 d
Tl2 Tl1+ 4 e 0.1066(1) 0.4635(2) 0.8569(1) 1. 0 d
Te1 Te6+ 2 a 0. 0. 0. 1. 0 d
Te2 Te6+ 2 d 0.5 0. 0.5 1. 0 d
S1 S6+ 4 e 0.2433(4) 0.5106(8) 0.2485(5) 1. 0 d
O1 O2- 4 e 0.224(2) 0.705(2) 0.221(2) 1. 0 d
O2 O2- 4 e 0.351(2) 0.925(2) 0.725(2) 1. 0 d
O3 O2- 4 e 0.243(2) 0.913(3) 0.850(2) 1. 0 d
O4 O2- 4 e 0.352(2) 0.487(3) 0.350(2) 1. 0 d
O5 O2- 4 e 0.436(2) 0.255(2) 0.993(2) 1. 1 d
O6 O2- 4 e 0.152(2) 0.0083(20) 0.105(2) 1. 1 d
O7 O2- 4 e 0.545(2) 0.446(3) 0.868(2) 1. 1 d
O8 O2- 4 e 0.396(2) 0.118(2) 0.359(2) 1. 1 d
O9 O2- 4 e 0.136(2) 0.390(5) 0.486(3) 1. 1 d
O10 O2- 4 e 0.499(2) 0.209(4) 0.597(3) 1. 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Te6+ 6.000
S6+ 6.000
O2- -2.000
H1+ 1.000
|
1007072.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007072.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_1007072
loop_
_publ_author_name
'Fuess, H'
'Bertaut, E F'
'Pauthenet, R'
'Durif, A'
_publ_section_title
;
Structure aux Rayons X, Neutrons et Proprietes Magnetiques des
Orthovanadates de Nickel et de Cobalt
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2036
_journal_page_last 2046
_journal_paper_doi 10.1107/S0567740870005344
_journal_volume 26
_journal_year 1970
_chemical_formula_structural 'Ni3 V2 O8'
_chemical_formula_sum 'Ni3 O8 V2'
_chemical_name_systematic 'Nickel vanadate'
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-A 2 2ab'
_symmetry_space_group_name_H-M 'A c a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.24(1)
_cell_length_b 11.38(1)
_cell_length_c 5.906(8)
_cell_volume 553.8
_refine_ls_R_factor_all 0.124
_cod_database_code 1007072
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
-x,-y,-z
x,y,-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
x,1/2+y,1/2+z
-x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2-x,y,1/2+z
-x,1/2-y,1/2-z
x,1/2+y,1/2-z
1/2-x,y,1/2-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
Ni1 Ni2+ 4 a 0. 0. 0. 1. 0 d
Ni2 Ni2+ 8 e 0.25 0.125(4) 0.25 1. 0 d
V1 V5+ 8 f 0.125(7) 0.380(3) 0. 1. 0 d
O1 O2- 8 f 0.230(11) 0.235(8) 0. 1. 0 d
O2 O2- 8 f 0.255(11) -0.01(1) 0. 1. 0 d
O3 O2- 16 g 0.003(8) 0.116(9) 0.282(19) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
V5+ 5.000
O2- -2.000
|
1007073.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007073.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_1007073
loop_
_publ_author_name
'Fuess, H'
'Bertaut, E F'
'Pauthenet, R'
'Durif, A'
_publ_section_title
;
Structure aux Rayons X, Neutrons et Proprietes Magnetiques des
Orthovanadates de Nickel et de Cobalt
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2036
_journal_page_last 2046
_journal_paper_doi 10.1107/S0567740870005344
_journal_volume 26
_journal_year 1970
_chemical_formula_structural 'Ni3 V2 O8'
_chemical_formula_sum 'Ni3 O8 V2'
_chemical_name_systematic 'Nickel vanadate'
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-A 2 2ab'
_symmetry_space_group_name_H-M 'A c a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.24(1)
_cell_length_b 11.38(1)
_cell_length_c 5.906(8)
_cell_volume 553.8
_refine_ls_R_factor_all 0.06
_cod_database_code 1007073
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
-x,-y,-z
x,y,-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
x,1/2+y,1/2+z
-x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2-x,y,1/2+z
-x,1/2-y,1/2-z
x,1/2+y,1/2-z
1/2-x,y,1/2-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
Ni1 Ni2+ 4 a 0. 0. 0. 1. 0 d
Ni2 Ni2+ 8 e 0.25 0.127(4) 0.25 1. 0 d
V1 V5+ 8 f 0.125(7) 0.380(3) 0. 1. 0 d
O1 O2- 8 f 0.237(14) 0.244(5) 0. 1. 0 d
O2 O2- 8 f 0.243(5) -0.003(5) 0. 1. 0 d
O3 O2- 16 g 0.003(2) 0.117(2) 0.272(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
V5+ 5.000
O2- -2.000
|
1007074.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007074.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_1007074
loop_
_publ_author_name
'Fuess, H'
'Bertaut, E F'
'Pauthenet, R'
'Durif, A'
_publ_section_title
;
Structure aux Rayons X, Neutrons et Proprietes Magnetiques des
Orthovanadates de Nickel et de Cobalt
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2036
_journal_page_last 2046
_journal_paper_doi 10.1107/S0567740870005344
_journal_volume 26
_journal_year 1970
_chemical_formula_structural 'Co3 V2 O8'
_chemical_formula_sum 'Co3 O8 V2'
_chemical_name_systematic 'Cobalt vanadate'
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-A 2 2ab'
_symmetry_space_group_name_H-M 'A c a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.30(1)
_cell_length_b 11.50(1)
_cell_length_c 6.030(5)
_cell_volume 575.6
_refine_ls_R_factor_all 0.14
_cod_database_code 1007074
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
-x,-y,-z
x,y,-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
x,1/2+y,1/2+z
-x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2-x,y,1/2+z
-x,1/2-y,1/2-z
x,1/2+y,1/2-z
1/2-x,y,1/2-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
Co1 Co2+ 4 a 0. 0. 0. 1. 0 d
Co2 Co2+ 8 e 0.25 0.131(8) 0.25 1. 0 d
V1 V5+ 8 f 0.128(10) 0.379(5) 0. 1. 0 d
O1 O2- 8 f 0.255(16) 0.238(15) 0. 1. 0 d
O2 O2- 8 f 0.246(19) -0.005(18) 0. 1. 0 d
O3 O2- 16 g 0.003(14) 0.107(13) 0.270(15) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+ 2.000
V5+ 5.000
O2- -2.000
|
1007075.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007075.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_1007075
loop_
_publ_author_name
'Fuess, H'
'Bertaut, E F'
'Pauthenet, R'
'Durif, A'
_publ_section_title
;
Structure aux Rayons X, Neutrons et Proprietes Magnetiques des
Orthovanadates de Nickel et de Cobalt
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2036
_journal_page_last 2046
_journal_paper_doi 10.1107/S0567740870005344
_journal_volume 26
_journal_year 1970
_chemical_formula_structural 'Co3 V2 O8'
_chemical_formula_sum 'Co3 O8 V2'
_chemical_name_systematic 'Cobalt vanadate'
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-A 2 2ab'
_symmetry_space_group_name_H-M 'A c a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.30(1)
_cell_length_b 11.50(1)
_cell_length_c 6.030(5)
_cell_volume 575.6
_refine_ls_R_factor_all 0.025
_cod_database_code 1007075
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
-x,-y,-z
x,y,-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
x,1/2+y,1/2+z
-x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2-x,y,1/2+z
-x,1/2-y,1/2-z
x,1/2+y,1/2-z
1/2-x,y,1/2-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
Co1 Co2+ 4 a 0. 0. 0. 1. 0 d
Co2 Co2+ 8 e 0.25 0.143(3) 0.25 1. 0 d
V1 V5+ 8 f 0.128(10) 0.379(5) 0. 1. 0 d
O1 O2- 8 f 0.250(9) 0.250(2) 0. 1. 0 d
O2 O2- 8 f 0.248(4) -0.005(2) 0. 1. 0 d
O3 O2- 16 g 0.010(3) 0.114(2) 0.282(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+ 2.000
V5+ 5.000
O2- -2.000
|
1007076.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007076.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_1007076
loop_
_publ_author_name
'Dulac, J'
'Durif, A'
_publ_section_title 'Etude de deux antimoniates spinelles.'
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 747
_journal_page_last 749
_journal_volume 251
_journal_year 1960
_chemical_formula_structural '(Co7 Sb2 O12)2.667'
_chemical_formula_sum 'Co18.669 O32.004 Sb5.334'
_chemical_name_systematic 'Cobalt antimony oxide (18.7/5.3/32)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 8.523
_cell_length_b 8.523
_cell_length_c 8.523
_cell_volume 619.1
_refine_ls_R_factor_all 0.04
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1007076
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
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-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
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-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
Co1 Co2+ 8 a 0. 0. 0. 1. 0 d
Co2 Co2+ 16 d 0.625 0.625 0.625 0.6667 0 d
Sb1 Sb5+ 16 d 0.625 0.625 0.625 0.3333 0 d
O1 O2- 32 e 0.380(5) 0.380(5) 0.380(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+ 2.000
Sb5+ 5.000
O2- -2.000
|
1007077.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007077.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_1007077
loop_
_publ_author_name
'Dulac, J'
'Durif, A'
_publ_section_title 'Etude de deux antimoniates spinelles.'
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 747
_journal_page_last 749
_journal_volume 251
_journal_year 1960
_chemical_formula_structural '(Zn7 Sb2 O12)2.667'
_chemical_formula_sum 'O32.004 Sb5.334 Zn18.669'
_chemical_name_systematic 'Zinc antimony oxide (18.7/5.3/32)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 8.594
_cell_length_b 8.594
_cell_length_c 8.594
_cell_volume 634.7
_refine_ls_R_factor_all 0.04
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1007077
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
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-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
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-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+ 8 a 0. 0. 0. 1. 0 d
Zn2 Zn2+ 16 d 0.625 0.625 0.625 0.6667 0 d
Sb1 Sb5+ 16 d 0.625 0.625 0.625 0.3333 0 d
O1 O2- 32 e 0.390(5) 0.390(5) 0.390(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
Sb5+ 5.000
O2- -2.000
|
1007078.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007078.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_1007078
loop_
_publ_author_name
'Bertaut, F'
'Durif, A'
_publ_section_title
;
Existence d'un spinelle 1.4, a cations mono- et tetravalents.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 212
_journal_page_last 214
_journal_volume 236
_journal_year 1953
_chemical_formula_structural 'Li4 Ti7 O16'
_chemical_formula_sum 'Li4 O16 Ti7'
_chemical_name_systematic 'Tetralithium heptatitanium oxide'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.359
_cell_length_b 8.359
_cell_length_c 8.359
_cell_volume 584.1
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1007078
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
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+y,1/4-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
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-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+ 8 a 0. 0. 0. 1. 0 d
Ti1 Ti4+ 16 c 0.125 0.125 0.125 0.875 0 d
O1 O2- 32 e 0.375 0.375 0.375 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Ti4+ 4.000
O2- -2.000
|
1007079.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007079.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_1007079
loop_
_publ_author_name
'Tranqui, D'
'Durif, A'
'Guitel, J C'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Structure cristalline des composes du type N H~4~ M(II) P O~4~ (H~2~ O)
;
_journal_coden_ASTM BSCFAS
_journal_name_full
;
Bulletin de la Societe Chimique de France (Vol=Year)
;
_journal_page_first 1759
_journal_page_last 1760
_journal_volume 1968
_journal_year 1968
_chemical_formula_structural 'N H4 Co P O4 H2 O'
_chemical_formula_sum 'Co H6 N O5 P'
_chemical_name_systematic 'Ammonium cobalt phosphate hydrate'
_space_group_IT_number 31
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 31
_symmetry_space_group_name_Hall 'P 2ac -2'
_symmetry_space_group_name_H-M 'P m n 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.55
_cell_length_b 8.85
_cell_length_c 4.805
_cell_volume 236.0
_cod_original_formula_sum 'H6 Co N O5 P'
_cod_database_code 1007079
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
1/2-x,-y,1/2+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
N1 N3- 2 a 0. 0.5390(66) 0.659(14) 1. 4 d
Co1 Co2+ 2 a 0. -0.024(1) 0.546 1. 0 d
P1 P5+ 2 a 0. 0.1846(24) 0.1380(41) 1. 0 d
O1 O2- 2 a 0. 0.1580(52) -0.169(11) 1. 0 d
O2 O2- 2 a 0. 0.3522(48) 0.169(10) 1. 0 d
O3 O2- 4 b 0.2300(84) 0.120(2) 0.2890(68) 1. 0 d
O4 O2- 2 a 0. -0.179(6) 0.2330(96) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Co2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007080.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007080.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_1007080
loop_
_publ_author_name
'Masse, R'
'Grenier, J C'
'Durif, A'
_publ_section_title
;
Trimetaphosphates mixtes N H~4~ M(II) P~3~ O~9~ isomorphes de la
benitoite
;
_journal_coden_ASTM BSCFAS
_journal_name_full
;
Bulletin de la Societe Chimique de France (Vol=Year)
;
_journal_page_first 1741
_journal_page_last 1742
_journal_volume 1968
_journal_year 1968
_chemical_formula_structural 'K Mg P3 O9'
_chemical_formula_sum 'K Mg O9 P3'
_chemical_name_systematic 'Potassium magnesium catena-phosphate'
_space_group_IT_number 188
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 188
_symmetry_space_group_name_Hall 'P -6c 2'
_symmetry_space_group_name_H-M 'P -6 c 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 6.605
_cell_length_b 6.605
_cell_length_c 9.772
_cell_volume 369.2
_refine_ls_R_factor_all 0.09
_cod_database_code 1007080
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
-y,-x,-z
y-x,y,-z
x,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
K1 K1+ 2 e 0.6667 0.3333 0. 1. 0 d
Mg1 Mg2+ 2 c 0.3333 0.6667 0. 1. 0 d
P1 P5+ 6 k 0.223 -0.057 0.25 1. 0 d
O1 O2- 6 k 0.258 0.192 0.25 1. 0 d
O2 O2- 12 l 0.323 -0.08 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Mg2+ 2.000
P5+ 5.000
O2- -2.000
|
1007081.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007081.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_1007081
loop_
_publ_author_name
'Grenier, J C'
'Martin, C'
'Durif, A'
_publ_section_title
;
Etude cristallographique des orthoniobates et orthotantalates de lithium
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 316
_journal_page_last 320
_journal_volume 87
_journal_year 1964
_chemical_formula_structural 'Li3 Nb O4'
_chemical_formula_sum 'Li3 Nb O4'
_chemical_name_systematic 'Trilithium niobium oxide'
_space_group_IT_number 197
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 197
_symmetry_space_group_name_Hall 'I 2 2 3'
_symmetry_space_group_name_H-M 'I 2 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.429(2)
_cell_length_b 8.429(2)
_cell_length_c 8.429(2)
_cell_volume 598.9
_cod_database_code 1007081
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,-y,-z
y,-z,-x
z,-x,-y
-x,y,-z
-y,z,-x
-z,x,-y
-x,-y,z
-y,-z,x
-z,-x,y
1/2+x,1/2+y,1/2+z
1/2+y,1/2+z,1/2+x
1/2+z,1/2+x,1/2+y
1/2+x,1/2-y,1/2-z
1/2+y,1/2-z,1/2-x
1/2+z,1/2-x,1/2-y
1/2-x,1/2+y,1/2-z
1/2-y,1/2+z,1/2-x
1/2-z,1/2+x,1/2-y
1/2-x,1/2-y,1/2+z
1/2-y,1/2-z,1/2+x
1/2-z,1/2-x,1/2+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
Nb1 Nb5+ 8 c 0.14 0.14 0.14 1. 0 d
Li1 Li1+ 24 f 0.375 0.375 0.125 1. 0 d
O1 O2- 8 c 0.39 0.39 0.39 1. 0 d
O2 O2- 24 f 0.35 0.13 0.115 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Li1+ 1.000
O2- -2.000
|
1007082.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007082.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_1007082
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Structure du Monophosphate de Potassium-Zinc: K Zn~4~ (P O~4~)~3~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 151
_journal_page_last 152
_journal_paper_doi 10.1107/S0567740879002806
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'K Zn4 (P O4)3'
_chemical_formula_sum 'K O12 P3 Zn4'
_chemical_name_systematic 'Potassium tetrazinc phosphate'
_space_group_IT_number 56
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 56
_symmetry_space_group_name_Hall '-P 2ab 2ac'
_symmetry_space_group_name_H-M 'P c c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.81(1)
_cell_length_b 8.166(8)
_cell_length_c 9.675(8)
_cell_volume 1091.1
_refine_ls_R_factor_all 0.045
_cod_database_code 1007082
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2+y,-z
1/2-x,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
Zn1 Zn2+ 8 e 0.05049(6) 0.1055(1) 0.19316(9) 1. 0 d
Zn2 Zn2+ 8 e 0.14556(6) 0.08671(9) 0.49742(9) 1. 0 d
K1 K1+ 4 d 0.75 0.25 0.1930(3) 1. 0 d
P1 P5+ 8 e 0.5655(1) 0.2454(2) 0.4338(2) 1. 0 d
P2 P5+ 4 c 0.25 0.25 0.2538(3) 1. 0 d
O1 O2- 8 e 0.2630(4) 0.4022(6) 0.3415(6) 1. 0 d
O2 O2- 8 e 0.3396(4) 0.2356(6) 0.1556(5) 1. 0 d
O3 O2- 8 e 0.4712(4) 0.3420(6) 0.3930(6) 1. 0 d
O4 O2- 8 e 0.4129(4) 0.6182(6) 0.1767(6) 1. 0 d
O5 O2- 8 e 0.1501(4) 0.6327(6) 0.0636(6) 1. 0 d
O6 O2- 8 e 0.4482(4) 0.8297(7) 0.4250(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1007083.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007083.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_1007083
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure de l'Hydrogenobis(chromato)arsenate de Potassium K~2~ H Cr~2~
As O~10~ et Donnees Cristallographiques sur K~2~ H Cr~2~ P O~10~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 3725
_journal_page_last 3727
_journal_paper_doi 10.1107/S0567740878011978
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'K2 H Cr2 As O10'
_chemical_formula_sum 'As Cr2 H K2 O10'
_chemical_name_systematic 'Dipotassium hydrogenbis(chromato)arsenate'
_space_group_IT_number 144
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 144
_symmetry_space_group_name_Hall 'P 31'
_symmetry_space_group_name_H-M 'P 31'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 7.712(3)
_cell_length_b 7.712(3)
_cell_length_c 14.644(8)
_cell_volume 754.3
_refine_ls_R_factor_all 0.054
_cod_original_formula_sum 'H As Cr2 K2 O10'
_cod_database_code 1007083
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+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
Cr1 Cr6+ 3 a 0.4278(3) 0.4243(3) 0.2449 1. 0 d
Cr2 Cr6+ 3 a 0.4191(3) 0.4205(4) 0.7530(2) 1. 0 d
As1 As5+ 3 a 0.1281(2) 0.0199(2) 0.3493(2) 1. 0 d
K1 K1+ 3 a 0.5520(5) 0.0182(5) 0.8389(3) 1. 0 d
K2 K1+ 3 a 0.6083(5) 0.0061(5) 0.3323(3) 1. 0 d
O1 O2- 3 a 0.3557(17) 0.1857(17) 0.3021(8) 1. 0 d
O2 O2- 3 a 0.6253(22) 0.4796(23) 0.1851(11) 1. 0 d
O3 O2- 3 a 0.4692(28) 0.5941(19) 0.3209(9) 1. 0 d
O4 O2- 3 a 0.2453(20) 0.3904(18) 0.1759(10) 1. 0 d
O5 O2- 3 a 0.1898(17) 0.3371(19) 0.6867(8) 1. 0 d
O6 O2- 3 a 0.7722(22) 0.1699(20) 0.1422(12) 1. 0 d
O7 O2- 3 a 0.1433(20) 0.5565(19) 0.4931(9) 1. 0 d
O8 O2- 3 a 0.4945(24) 0.0868(24) 0.0147(9) 1. 0 d
O9 O2- 3 a 0.0873(22) 0.097(2) 0.4482(8) 1. 0 d
O10 O2- 3 a 0.0157(21) -0.0424(20) 0.6142(9) 1. 0 d
H1 H1+ 3 a -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr6+ 6.000
As5+ 5.000
K1+ 1.000
O2- -2.000
H1+ 1.000
|
1007084.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007084.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_1007084
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal structure of lead-tetrasodium trimetaphosphate: Pb Na~4~ (P~3~
O~9~)~2~, Crystal data for Ba Na~4~ (P~3~ O~9~)~2~
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 307
_journal_page_last 313
_journal_volume 164
_journal_year 1983
_chemical_formula_structural 'Pb Na4 (P3 O9)2'
_chemical_formula_sum 'Na4 O18 P6 Pb'
_chemical_name_systematic 'Lead tetrasodium cyclo-triphosphate'
_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 121.52(5)
_cell_angle_beta 102.06(5)
_cell_angle_gamma 73.00(5)
_cell_formula_units_Z 1
_cell_length_a 7.268(4)
_cell_length_b 8.151(5)
_cell_length_c 7.851(5)
_cell_volume 378.3
_refine_ls_R_factor_all 0.049
_cod_database_code 1007084
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
Pb1 Pb2+ 2 i 0.0797(1) 0.1970(1) 0.16961(9) 0.5 0 d
Na1 Na1+ 2 i 0.0797(1) 0.1970(1) 0.16961(9) 0.5 0 d
P1 P5+ 2 i 0.2307(3) 0.9791(3) 0.6795(3) 1. 0 d
P2 P5+ 2 i 0.5046(3) 0.7785(3) 0.0464(3) 1. 0 d
P3 P5+ 2 i 0.7656(3) 0.6671(3) 0.3209(3) 1. 0 d
Na2 Na1+ 2 i 0.1788(5) 0.6575(5) 0.1759(5) 1. 0 d
Na3 Na1+ 1 h 0.5 0.5 0.5 1. 0 d
O1 O2- 2 i 0.2525(9) 0.7702(8) 0.5205(9) 1. 0 d
O2 O2- 2 i 0.0739(9) 0.0708(8) -0.1789(8) 1. 0 d
O3 O2- 2 i 0.4332(9) 0.0115(7) 0.8058(8) 1. 0 d
O4 O2- 2 i 0.2062(9) 0.1102(7) 0.5745(8) 1. 0 d
O5 O2- 2 i 0.2919(9) 0.8213(8) 0.0189(8) 1. 0 d
O6 O2- 2 i 0.3732(10) 0.3420(8) 0.1289(8) 1. 0 d
O7 O2- 2 i 0.263(1) 0.3652(8) 0.5188(8) 1. 0 d
O8 O2- 2 i 0.0780(9) 0.4719(8) -0.1827(8) 1. 0 d
O9 O2- 2 i 0.4368(9) 0.3192(7) 0.8094(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Na1+ 1.000
P5+ 5.000
O2- -2.000
|
1007085.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007085.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_1007085
loop_
_publ_author_name
'Bagieu-Beucher, M'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Ba~2~ Zn~3~ P~10~ O~30~, the first example of a Decametaphosphate Ring
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 248
_journal_page_last 248
_journal_paper_doi 10.1016/0022-4596(81)90388-1
_journal_volume 40
_journal_year 1981
_chemical_formula_structural 'Ba2 Zn3 P10 O30'
_chemical_formula_sum 'Ba2 O30 P10 Zn3'
_chemical_name_systematic 'Dibarium trizink catena-phosphate'
_space_group_IT_number 13
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 13
_symmetry_space_group_name_Hall '-P 2yac'
_symmetry_space_group_name_H-M 'P 1 2/n 1'
_cell_angle_alpha 90
_cell_angle_beta 99.65(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 21.738(15)
_cell_length_b 5.356(5)
_cell_length_c 10.748(8)
_cell_volume 1233.7
_refine_ls_R_factor_all 0.041
_cod_database_code 1007085
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2-x,y,1/2-z
1/2+x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007086.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007086.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_1007086
loop_
_publ_author_name
'Boudjada, N'
'Durif, A'
_publ_section_title
;
Structure d'un trimetaphosphate-tellurate de rubidium monohydrate: Te
(O H)~6~ Rb~3~ P~3~ H~2~ O
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 595
_journal_page_last 597
_journal_paper_doi 10.1107/S0567740882003458
_journal_volume 38
_journal_year 1982
_chemical_formula_structural 'TE (O H)6 RB3 P3 O9 H2 O'
_chemical_formula_sum 'H8 O16 P3 Rb3 Te'
_chemical_name_systematic
;
Rubidium cyclo-triphosphate telluric acid hydrate
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 113.27(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.56(1)
_cell_length_b 8.358(3)
_cell_length_c 13.72(1)
_cell_volume 1639.1
_refine_ls_R_factor_all 0.04
_cod_database_code 1007086
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-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
Te1 Te6+ 4 e 0.15416(3) 0.28050(7) 0.67392(4) 1. 0 d
Rb1 Rb1+ 4 e 0.22341(6) 0.4963(1) 0.96296(7) 1. 0 d
Rb2 Rb1+ 4 e 0.44035(6) 0.1923(1) 0.86118(7) 1. 0 d
Rb3 Rb1+ 4 e 0.35891(7) 0.3144(1) 0.37965(7) 1. 0 d
P1 P5+ 4 e 0.1293(1) 0.2623(3) 0.1409(2) 1. 0 d
P2 P5+ 4 e 0.4563(1) 0.3827(3) 0.1271(2) 1. 0 d
P3 P5+ 4 e 0.0772(1) 0.2790(3) 0.3216(2) 1. 0 d
O1 O2- 4 e 0.4119(4) 0.8846(8) 0.2514(4) 1. 0 d
O2 O2- 4 e 0.2310(4) 0.8754(8) 0.2344(5) 1. 0 d
O3 O2- 4 e 0.3491(5) 0.6688(9) 0.6071(5) 1. 0 d
O4 O2- 4 e 0.2787(4) 0.6633(8) 0.3944(5) 1. 0 d
O5 O2- 4 e 0.3145(5) 0.6068(8) 0.2250(5) 1. 0 d
O6 O2- 4 e 0.5133(5) 0.6767(11) 0.7527(5) 1. 0 d
O7 O2- 4 e 0.5438(5) 0.0887(10) 0.3695(5) 1. 0 d
O8 O2- 4 e 0.4246(4) 0.5514(8) 0.1232(6) 1. 0 d
O9 O2- 4 e 0.4442(4) 0.6154(8) 0.8830(5) 1. 0 d
O10 O2- 4 e 0.3980(4) 0.8739(8) 0.9491(5) 1. 0 d
O11 O2- 4 e 0.3936(4) 0.2655(9) 0.0538(6) 1. 0 d
O12 O2- 4 e 0.8895(4) 0.6430(8) 0.7660(5) 1. 0 d
O13 O2- 4 e 0.2240(4) 0.1892(9) 0.1853(5) 1. 0 d
O14 O2- 4 e 0.0425(4) 0.1768(9) 0.5788(5) 1. 0 d
O15 O2- 4 e 0.6335(5) 0.0385(8) 0.5816(5) 1. 0 d
O16 O2- 4 e 0.8815(5) 0.1618(10) 0.6108(6) 1. 2 d
H1 H1+ 4 e -1. -1. -1. 8. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
Rb1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007087.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007087.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_1007087
loop_
_publ_author_name
'Durif, A'
'Averbuch-Pouchot, M T'
'Guitel, J C'
_publ_section_title
;
(N H~4~)~4~ P~4~ O~12~ (Te (O H)~6~)~2~ (H~2~ O)~2~, the first Example
of a Tetrametaphosphate-Tellurate
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 153
_journal_page_last 159
_journal_paper_doi 10.1016/0022-4596(82)90197-9
_journal_volume 41
_journal_year 1982
_chemical_formula_structural '(N H4)4 P4 O12 (Te (O H)6)2 (H2 O)2'
_chemical_formula_sum 'H32 N4 O26 P4 Te2'
_chemical_name_systematic
;
Tetraammonium cyclo-tetraphosphate bis(telluric acid) dihydrate
;
_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 66.28(5)
_cell_angle_beta 95.91(5)
_cell_angle_gamma 76.00(5)
_cell_formula_units_Z 1
_cell_length_a 11.845(6)
_cell_length_b 8.554(5)
_cell_length_c 7.433(5)
_cell_volume 651.8
_refine_ls_R_factor_all 0.021
_cod_database_code 1007087
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
Te1 Te6+ 2 i 0.16716(2) 0.22073(2) 0.17234(3) 1. 0 d
P1 P5+ 2 i 0.41044(6) 0.70065(8) 0.0467(1) 1. 0 d
P2 P5+ 2 i 0.38906(6) 0.58965(9) 0.7185(1) 1. 0 d
O1 O2- 2 i 0.2224(2) 0.1315(3) 0.9815(3) 1. 0 d
O2 O2- 2 i 0.0102(2) 0.2265(3) 0.0942(4) 1. 0 d
O3 O2- 2 i 0.1721(2) -0.0082(3) 0.3725(4) 1. 0 d
O4 O2- 2 i 0.8519(2) 0.5441(3) 0.0287(3) 1. 0 d
O5 O2- 2 i 0.3243(2) 0.1977(3) 0.2688(3) 1. 0 d
O6 O2- 2 i 0.1096(2) 0.3212(3) 0.3509(3) 1. 0 d
O7 O2- 2 i 0.6285(2) 0.3998(3) 0.0739(3) 1. 0 d
O8 O2- 2 i 0.4783(2) 0.5323(3) 0.2452(3) 1. 0 d
O9 O2- 2 i 0.3027(2) 0.7892(3) 0.1049(3) 1. 0 d
O10 O2- 2 i 0.4915(2) 0.8061(3) 0.9435(3) 1. 0 d
O11 O2- 2 i 0.6144(2) 0.2355(3) 0.4415(3) 1. 0 d
O12 O2- 2 i 0.6939(2) 0.5108(3) 0.3015(3) 1. 0 d
O13 O2- 2 i 0.1648(2) 0.6070(3) 0.3474(4) 1. 0 d
N1 N3- 2 i 0.5801(3) 0.8363(4) 0.3550(4) 1. 0 d
N2 N3- 2 i 0.9562(3) 0.8846(4) 0.2814(4) 1. 0 d
H1 H1+ 2 i 0.245(5) 0.006(6) 0.056(7) 1. 0 d
H2 H1+ 2 i 0.044(4) 0.671(5) 0.903(6) 1. 0 d
H3 H1+ 2 i 0.247(4) 0.931(6) 0.402(7) 1. 0 d
H4 H1+ 2 i 0.198(4) 0.456(5) 0.885(6) 1. 0 d
H5 H1+ 2 i 0.375(3) 0.204(5) 0.179(6) 1. 0 d
H6 H1+ 2 i 0.129(4) 0.418(6) 0.339(7) 1. 0 d
H7 H1+ 2 i 0.199(5) 0.536(6) 0.473(7) 1. 0 d
H8 H1+ 2 i 0.209(4) 0.665(6) 0.252(7) 1. 0 d
H9 H1+ 2 i 0.385(4) 0.235(6) 0.684(7) 1. 0 d
H10 H1+ 2 i 0.512(4) 0.808(5) 0.404(6) 1. 0 d
H11 H1+ 2 i 0.372(4) 0.150(6) 0.557(7) 1. 0 d
H12 H1+ 2 i 0.421(4) 0.063(6) 0.732(7) 1. 0 d
H13 H1+ 2 i 0.031(4) 0.014(6) 0.756(7) 1. 0 d
H14 H1+ 2 i 0.017(4) 0.815(6) 0.186(7) 1. 0 d
H15 H1+ 2 i 0.075(4) 0.124(6) 0.631(7) 1. 0 d
H16 H1+ 2 i 0.090(5) 0.104(7) 0.805(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1007088.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007088.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_1007088
loop_
_publ_author_name
'Durif, A'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Structure du Diphosphate Acide de Manganese(III): Mn H P~2~ O~7~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2883
_journal_page_last 2885
_journal_paper_doi 10.1107/S0567740882010206
_journal_volume 38
_journal_year 1982
_chemical_formula_structural 'Mn H P2 O7'
_chemical_formula_sum 'H Mn O7 P2'
_chemical_name_systematic 'Manganese(III) hydrogen diphosphate'
_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 100.92(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.951(4)
_cell_length_b 12.645(8)
_cell_length_c 4.922(2)
_cell_volume 485.9
_refine_ls_R_factor_all 0.028
_cod_database_code 1007088
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
Mn1 Mn3+ 4 e -0.00446(9) 0.37443(5) 0.1265(1) 1. 0 d
P1 P5+ 4 e 0.2509(1) 0.46294(9) 0.6525(2) 1. 0 d
P2 P5+ 4 e 0.2423(1) 0.17624(9) 0.0625(2) 1. 0 d
O1 O2- 4 e 0.1630(4) 0.0703(2) 0.9086(7) 1. 0 d
O2 O2- 4 e 0.1983(4) 0.4020(3) 0.3868(7) 1. 0 d
O3 O2- 4 e 0.3901(4) 0.2079(3) 0.9281(6) 1. 0 d
O4 O2- 4 e 0.0990(4) 0.4875(2) 0.7936(6) 1. 0 d
O5 O2- 4 e 0.2937(4) 0.1490(2) 0.3666(6) 1. 0 d
O6 O2- 4 e 0.0943(4) 0.2525(3) 0.0032(7) 1. 0 d
O7 O2- 4 e 0.3968(4) 0.4090(3) 0.8463(7) 1. 0 d
H1 H1+ 4 e 0.406(7) 0.342(5) 0.85(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn3+ 3.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007089.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007089.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_1007089
loop_
_publ_author_name
'Bagieu-Beucher, M'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Crystal Structure of a Barium-Zinc Decametaphosphate Ba~2~ Zn~3~ P~10~
O~30~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 159
_journal_page_last 163
_journal_paper_doi 10.1016/0022-4596(82)90271-7
_journal_volume 45
_journal_year 1982
_chemical_formula_structural 'Ba2 Zn3 P10 O30'
_chemical_formula_sum 'Ba2 O30 P10 Zn3'
_chemical_name_systematic 'Dibarium trizinc catena-phosphate'
_space_group_IT_number 13
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 13
_symmetry_space_group_name_Hall '-P 2yac'
_symmetry_space_group_name_H-M 'P 1 2/n 1'
_cell_angle_alpha 90
_cell_angle_beta 99.65(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 21.738(15)
_cell_length_b 5.356(5)
_cell_length_c 10.748(8)
_cell_volume 1233.7
_refine_ls_R_factor_all 0.041
_cod_database_code 1007089
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2-x,y,1/2-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
Ba1 Ba2+ 4 g 0.57580(2) 0.4983(1) 0.18736(4) 1. 0 d
Zn1 Zn2+ 2 b 0.5 0.5 0.5 1. 0 d
Zn2 Zn2+ 2 ? 0.25 0.4514(2) 0.75 1. 0 d
Zn3 Zn2+ 2 ? 0.25 0.5307(2) 0.25 1. 0 d
P1 P5+ 4 g 0.42580(9) 0.0939(4) 0.0552(2) 1. 0 d
P2 P5+ 4 g 0.47814(7) -0.0158(4) 0.3173(2) 1. 0 d
P3 P5+ 4 g 0.37042(8) -0.2145(4) 0.4134(2) 1. 0 d
P4 P5+ 4 g 0.30431(8) -0.0444(8) 0.6222(2) 1. 0 d
P5 P5+ 4 g 0.20406(9) 0.2234(4) 0.4789(2) 1. 0 d
O1 O2- 4 g 0.4595(3) -0.078(1) 0.1694(5) 1. 0 d
O2 O2- 4 g 0.4140(2) -0.007(1) 0.3666(5) 1. 0 d
O3 O2- 4 g 0.3504(3) -0.056(1) 0.5249(6) 1. 0 d
O4 O2- 4 g 0.2356(2) -0.032(1) 0.5395(5) 1. 0 d
O5 O2- 4 g 0.3586(3) 0.116(1) 0.0979(5) 1. 0 d
O6 O2- 4 g 0.4544(3) 0.348(1) 0.0586(6) 1. 0 d
O7 O2- 4 g 0.4211(3) -0.050(1) -0.0653(5) 1. 0 d
O8 O2- 4 g 0.5051(3) 0.240(1) 0.3365(5) 1. 0 d
O9 O2- 4 g 0.5168(3) -0.234(1) 0.3692(5) 1. 0 d
O10 O2- 4 g 0.3162(3) -0.245(1) 0.3108(7) 1. 0 d
O11 O2- 4 g 0.4066(3) -0.439(1) 0.4620(6) 1. 0 d
O12 O2- 4 g 0.3180(3) 0.195(1) 0.6918(6) 1. 0 d
O13 O2- 4 g 0.3093(3) -0.283(1) 0.6950(6) 1. 0 d
O14 O2- 4 g 0.2433(3) 0.317(1) 0.3896(6) 1. 0 d
O15 O2- 4 g 0.1908(3) 0.394(1) 0.5809(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zn2+ 2.000
P5+ 5.000
O2- -2.000
|
1007090.cif | #------------------------------------------------------------------------------
#$Date: 2016-11-14 06:39:14 +0200 (Mon, 14 Nov 2016) $
#$Revision: 188424 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007090.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_1007090
loop_
_publ_author_name
'Durif, A'
_publ_section_title 'Structure du germanate d'hafnium'
_journal_coden_ASTM ACCRA9
_journal_issue 3
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 312
_journal_page_last 312
_journal_paper_doi 10.1107/S0365110X61000942
_journal_volume 14
_journal_year 1961
_chemical_formula_structural 'Hf Ge O4'
_chemical_formula_sum 'Ge Hf O4'
_chemical_name_systematic 'Hafnium germanate'
_space_group_IT_number 88
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.849
_cell_length_b 4.849
_cell_length_c 10.501
_cell_volume 246.9
_cod_original_sg_symbol_H-M 'I 41/a S'
_cod_database_code 1007090
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
-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-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
Ge1 Ge4+ 4 a 0. 0. 0. 1. 0 d
Hf1 Hf4+ 4 b 0. 0. 0.5 1. 0 d
O1 O2- 16 f -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
Hf4+ 4.000
O2- -2.000
|
1007091.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007091.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_1007091
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal Chemistry of M(II) Ag (P O~3~)~3~ Polyphosphates for M(II) =
Zn,Co,Ni,Mg and M(II)~4~ Na~4~ (P~4~ O~12~)~3~ Tetrametaphosphates for
M(II)=Zn,Co,Ni: Crystal Structures of Zn Ag (P O~3~)~3~ and Zn~4~ Na~4~
(P~4~ O~12~)~3~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 341
_journal_page_last 352
_journal_paper_doi 10.1016/S0022-4596(83)80012-7
_journal_volume 49
_journal_year 1983
_chemical_formula_structural 'Zn Na (P O3)3'
_chemical_formula_sum 'Na O9 P3 Zn'
_chemical_name_systematic 'Zinc sodium catena-phosphate'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 14.58
_cell_length_b 14.58
_cell_length_c 14.58
_cell_volume 3099.4
_refine_ls_R_factor_all 0.045
_cod_database_code 1007091
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+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
Zn1 Zn2+ 16 c 0.2350(2) 0.2350(2) 0.2350(2) 1. 0 d
P1 P5+ 48 e 0.3281(1) 0.3914(1) 0.1140(1) 1. 0 d
Na1 Na1+ 16 c 0.1097(8) 0.1097(8) 0.1097(8) 1. 0 d
O1 O2- 48 e 0.0837(4) 0.0532(4) 0.4182(4) 1. 0 d
O2 O2- 48 e 0.4767(4) 0.1096(4) 0.3838(4) 1. 0 d
O3 O2- 48 e 0.2240(4) 0.4217(4) 0.0984(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1007092.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007092.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_1007092
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal Chemistry of M(II) Ag (P O~3~)~3~ Polyphosphates for M(II) =
Zn,Co,Ni,Mg and M(II)~4~ Na~4~ (P~4~ O~12~)~3~ Tetrametaphosphates for
M(II)=Zn,Co,Ni: Crystal Structures of Zn Ag (P O~3~)~3~ and Zn~4~ Na~4~
(P~4~ O~12~)~3~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 341
_journal_page_last 352
_journal_paper_doi 10.1016/S0022-4596(83)80012-7
_journal_volume 49
_journal_year 1983
_chemical_formula_structural 'Zn Ag (P O3)3'
_chemical_formula_sum 'Ag O9 P3 Zn'
_chemical_name_systematic 'Zinc silver catena-phosphate'
_space_group_IT_number 54
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 54
_symmetry_space_group_name_Hall '-P 2a 2ac'
_symmetry_space_group_name_H-M 'P c c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 13.95
_cell_length_b 10.735
_cell_length_c 9.951
_cell_volume 1490.2
_refine_ls_R_factor_all 0.024
_cod_database_code 1007092
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,z
1/2+x,-y,1/2-z
-x,y,1/2-z
-x,-y,-z
1/2+x,y,-z
1/2-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
Ag1 Ag1+ 8 f 0.37690(3) 0.24870(4) 0.02445(4) 1. 0 d
Zn1 Zn2+ 4 e 0.25 0.5 0.46555(5) 1. 0 d
Zn2 Zn2+ 4 a 0. 0. 0. 1. 0 d
P1 P5+ 8 f 0.14898(6) 0.04610(8) 0.23865(9) 1. 0 d
P2 P5+ 8 f 0.12635(7) 0.25085(8) 0.04840(8) 1. 0 d
P3 P5+ 8 f 0.10061(6) 0.47006(7) 0.21442(9) 1. 0 d
O1 O2- 4 d 0.25 0. 0.2937(3) 1. 0 d
O2 O2- 8 f 0.0919(2) 0.0833(2) 0.3579(3) 1. 0 d
O3 O2- 8 f 0.3927(2) 0.0443(2) 0.1420(3) 1. 0 d
O4 O2- 8 f 0.1808(2) 0.1692(2) 0.1590(3) 1. 0 d
O5 O2- 8 f 0.2980(2) 0.3173(2) 0.4726(3) 1. 0 d
O6 O2- 8 f 0.0558(2) 0.1740(2) 0.9737(3) 1. 0 d
O7 O2- 8 f 0.0660(2) 0.3476(2) 0.1355(3) 1. 0 d
O8 O2- 8 f 0.3487(2) 0.4451(2) 0.1200(3) 1. 0 d
O9 O2- 8 f 0.1499(2) 0.4312(3) 0.3380(3) 1. 0 d
O10 O2- 4 c 0.5 0.4686(3) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
Zn2+ 2.000
P5+ 5.000
O2- -2.000
|
1007093.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007093.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_1007093
loop_
_publ_author_name
'Rzaigui, M'
'Ariguib, K'
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal Structure of Cerium(III) Diammonium Polyphosphate (N H~4~)~2~
Ce (P O3)5
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 240
_journal_page_last 246
_journal_paper_doi 10.1016/0022-4596(83)90193-7
_journal_volume 50
_journal_year 1983
_chemical_formula_structural '(N H4)2 Ce (P O3)5'
_chemical_formula_sum 'Ce H8 N2 O15 P5'
_chemical_name_systematic 'Cerium diammonium catena-phosphate'
_space_group_IT_number 1
_symmetry_cell_setting triclinic
_symmetry_equiv_pos_as_xyz x,y,z
_symmetry_Int_Tables_number 1
_symmetry_space_group_name_Hall 'P 1'
_symmetry_space_group_name_H-M 'P 1'
_cell_angle_alpha 90.35(5)
_cell_angle_beta 107.50(5)
_cell_angle_gamma 90.28(5)
_cell_formula_units_Z 2
_cell_length_a 7.241(5)
_cell_length_b 13.314(8)
_cell_length_c 7.241(5)
_cell_volume 665.7
_refine_ls_R_factor_all 0.029
_cod_original_formula_sum 'H8 Ce N2 O15 P5'
_cod_database_code 1007093
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
Ce1 Ce3+ 1 a 0. 0. 0. 1. 0 d
Ce2 Ce3+ 1 a 0.19107(6) 0.50004(3) 0.80890(6) 1. 0 d
P1 P5+ 1 a 0.3243(3) 0.8065(1) 0.2887(3) 1. 0 d
P2 P5+ 1 a 0.3030(3) 0.5890(1) 0.3564(3) 1. 0 d
P3 P5+ 1 a 0.6562(3) 0.5778(1) 0.6797(3) 1. 0 d
P4 P5+ 1 a 0.6942(3) 0.7633(1) 0.8979(3) 1. 0 d
P5 P5+ 1 a 0.2798(3) 0.7809(1) 0.8761(3) 1. 0 d
P6 P5+ 1 a 0.0855(3) 0.2631(1) 0.5062(3) 1. 0 d
P7 P5+ 1 a 0.0642(3) 0.2809(1) 0.0925(3) 1. 0 d
P8 P5+ 1 a 0.4769(3) 0.3067(1) 0.1365(3) 1. 0 d
P9 P5+ 1 a 0.5430(3) 0.0893(1) 0.1153(3) 1. 0 d
P10 P5+ 1 a 0.8676(3) 0.0777(1) 0.4686(3) 1. 0 d
O1 O2- 1 a 0.2605(8) 0.7054(4) 0.3724(8) 1. 0 d
O2 O2- 1 a 0.3676(9) 0.7653(5) 0.1014(8) 1. 0 d
O3 O2- 1 a 0.1505(8) 0.8730(4) 0.2402(8) 1. 0 d
O4 O2- 1 a 0.5054(9) 0.8478(5) 0.4223(10) 1. 0 d
O5 O2- 1 a 0.5316(8) 0.5818(5) 0.4567(8) 1. 0 d
O6 O2- 1 a 0.2662(9) 0.5582(5) 0.1515(8) 1. 0 d
O7 O2- 1 a 0.1947(8) 0.5384(5) 0.4745(8) 1. 0 d
O8 O2- 1 a 0.7094(9) 0.6925(4) 0.7249(8) 1. 0 d
O9 O2- 1 a 0.8381(9) 0.5273(5) 0.6864(10) 1. 0 d
O10 O2- 1 a 0.5347(9) 0.5395(5) 0.7972(9) 1. 0 d
O11 O2- 1 a 0.4719(8) 0.7918(5) 0.8181(8) 1. 0 d
O12 O2- 1 a 0.8012(9) 0.8553(5) 0.8865(10) 1. 0 d
O13 O2- 1 a 0.7429(10) 0.7074(5) 0.0808(9) 1. 0 d
O14 O2- 1 a 0.1753(10) 0.6889(5) 0.7897(10) 1. 0 d
O15 O2- 1 a 0.1778(8) 0.8795(5) 0.8321(9) 1. 0 d
O16 O2- 1 a 0.0050(9) 0.2909(6) 0.2841(8) 1. 0 d
O17 O2- 1 a 0.9113(8) 0.1921(4) 0.5233(9) 1. 0 d
O18 O2- 1 a 0.0733(10) 0.3557(5) 0.6145(9) 1. 0 d
O19 O2- 1 a 0.2679(9) 0.2079(5) 0.5544(10) 1. 0 d
O20 O2- 1 a 0.2898(8) 0.2666(5) 0.1812(9) 1. 0 d
O21 O2- 1 a 0.9765(9) 0.1876(5) 0.9896(10) 1. 0 d
O22 O2- 1 a 0.0201(8) 0.3779(4) -0.0079(8) 1. 0 d
O23 O2- 1 a 0.5627(8) 0.2045(4) 0.0750(9) 1. 0 d
O24 O2- 1 a 0.4271(9) 0.3721(5) 0.9638(9) 1. 0 d
O25 O2- 1 a 0.6101(10) 0.3481(5) 0.3192(10) 1. 0 d
O26 O2- 1 a 0.6440(8) 0.0815(5) 0.3441(8) 1. 0 d
O27 O2- 1 a 0.6612(8) 0.0383(5) 0.0087(9) 1. 0 d
O28 O2- 1 a 0.3405(8) 0.0582(5) 0.0808(10) 1. 0 d
O29 O2- 1 a 0.8735(11) 0.0255(5) 0.6511(9) 1. 0 d
O30 O2- 1 a 0.9848(9) 0.0398(5) 0.3485(9) 1. 0 d
N1 N3- 1 a 0.4000(1) 0.0065(6) 0.625(1) 1. 0 d
N2 N3- 1 a 0.812(1) 0.5080(7) 0.215(1) 1. 0 d
N3 N3- 1 a 0.883(1) 0.8017(7) 0.456(1) 1. 0 d
N4 N3- 1 a 0.647(1) 0.3008(8) 0.699(1) 1. 0 d
H1 H1+ 1 a -1. -1. -1. 16. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce3+ 3.000
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1007094.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007094.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_1007094
loop_
_publ_author_name
'Rzaigui, M'
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Affinement de la Structure du Tetrametaphosphate d'Ammonium et de
Cerium, Ce N H~4~ P~4~ O~12~. Relation Entre la Forme Cubique des
Composes du Type Ln M^I^ P~4~ O~12~ et le Tetrametaphosphate
d'Aluminium Al~4~ (P~4~ O~12~)~3~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1612
_journal_page_last 1613
_journal_volume 39
_journal_year 1983
_chemical_formula_structural 'Ce N H4 P4 O12'
_chemical_formula_sum 'Ce H4 N O12 P4'
_chemical_name_systematic 'Ammonium cerium cyclo-tetraphosphate'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 15.23(1)
_cell_length_b 15.23(1)
_cell_length_c 15.23(1)
_cell_volume 3532.6
_refine_ls_R_factor_all 0.03
_cod_original_formula_sum 'H4 Ce N O12 P4'
_cod_database_code 1007094
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+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
Ce1 Ce3+ 12 b 0.875 0. 0.25 1. 0 d
N1 N3- 16 c 0.112(2) 0.112(2) 0.112(2) 0.75 0 d
P1 P5+ 48 e 0.1227(2) 0.2994(1) 0.3854(2) 1. 0 d
O1 O2- 48 e 0.4236(5) 0.0328(4) 0.3393(4) 1. 0 d
O2 O2- 48 e 0.4626(5) 0.1699(4) 0.2639(5) 1. 0 d
O3 O2- 48 e 0.1132(4) 0.0852(4) 0.4237(5) 1. 0 d
H1 H1+ 12 b -1. -1. -1. 4. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce3+ 3.000
N3- -3.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007095.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007095.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_1007095
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Bagieu-Beucher, M'
_publ_section_title
;
Structure d'un Polyphosphate de Zinc, Zn (P O~3~)~2~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 25
_journal_page_last 26
_journal_volume 39
_journal_year 1983
_chemical_formula_structural 'Zn (P O3)2'
_chemical_formula_sum 'O6 P2 Zn'
_chemical_name_systematic 'Zinc catena-phosphate'
_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 108.49(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.734(2)
_cell_length_b 8.889(2)
_cell_length_c 4.963(1)
_cell_volume 407.3
_refine_ls_R_factor_all 0.021
_cod_database_code 1007095
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
Zn1 Zn2+ 4 e 0. 0.11825(3) 0.25 1. 0 d
P1 P5+ 8 f 0.21227(4) 0.41064(4) 0.23842(7) 1. 0 d
O1 O2- 8 f 0.3527(1) -0.0052(1) 0.0451(2) 1. 0 d
O2 O2- 8 f 0.3740(1) 0.4270(1) 0.3403(2) 1. 0 d
O3 O2- 8 f 0.1490(1) 0.2581(1) 0.1895(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
P5+ 5.000
O2- -2.000
|
1007096.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007096.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_1007096
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Structure of a potassium diphosphate tellurate hydrate (K~3~ H P~2~
O~7~) (Te (O H)~6~) (H~2~ O)
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 27
_journal_page_last 28
_journal_volume 39
_journal_year 1983
_chemical_formula_structural '(K3 H P2 O7) (Te (O H)6) (H2 O)'
_chemical_formula_sum 'H9 K3 O14 P2 Te'
_chemical_name_systematic
;
Potassium hydrogendiphosphate (telluric acid) hydrate
;
_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 109.49(6)
_cell_angle_beta 84.34(7)
_cell_angle_gamma 101.83(7)
_cell_formula_units_Z 2
_cell_length_a 15.98(8)
_cell_length_b 7.226(5)
_cell_length_c 6.253(5)
_cell_volume 665.9
_refine_ls_R_factor_all 0.036
_cod_database_code 1007096
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
Te1 Te6+ 1 g 0. 0.5 0.5 1. 0 d
Te2 Te6+ 1 h 0.5 0.5 0.5 1. 0 d
K1 K1+ 2 i 0.58827(10) 0.1845(2) 0.8186(2) 1. 0 d
K2 K1+ 2 i 0.93837(9) 0.8386(2) 0.1833(3) 1. 0 d
K3 K1+ 2 i 0.26224(7) 0.4958(2) 0.6347(2) 1. 0 d
P1 P5+ 2 i 0.18418(8) 1.0001(2) 0.1536(2) 1. 0 d
P2 P5+ 2 i 0.32059(8) 0.0334(2) 0.8024(2) 1. 0 d
O1 O2- 2 i 0.3995(2) 0.4566(6) 0.3362(7) 1. 1 d
O2 O2- 2 i 0.5047(3) 0.7826(5) 0.5800(7) 1. 1 d
O3 O2- 2 i 0.4285(2) 0.5096(6) 0.7667(7) 1. 1 d
O4 O2- 2 i 0.0922(3) 0.5450(7) 0.6940(8) 1. 1 d
O5 O2- 2 i 0.0736(3) 0.4028(7) 0.2440(8) 1. 1 d
O6 O2- 2 i 0.0321(3) 0.7681(7) 0.4904(8) 1. 1 d
O7 O2- 2 i 0.1885(3) 0.9039(6) 0.3359(7) 1. 0 d
O8 O2- 2 i 0.1078(3) 0.9016(6) 0.0094(7) 1. 0 d
O9 O2- 2 i 0.1943(3) 0.2231(5) 0.2510(7) 1. 0 d
O10 O2- 2 i 0.2692(2) 0.9478(6) -0.0057(7) 1. 1 d
O11 O2- 2 i 0.3489(2) 0.8571(6) 0.6278(7) 1. 0 d
O12 O2- 2 i 0.2552(3) 0.1150(6) 0.7055(7) 1. 0 d
O13 O2- 2 i 0.3914(3) 0.1988(6) -0.0827(7) 1. 0 d
O14 O2- 2 i 0.2568(3) 0.5499(6) 0.0872(8) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
K1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007097.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007097.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_1007097
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal Structure of Na~3~ P O~4~ (H~2~ O)~.5~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 193
_journal_page_last 196
_journal_paper_doi 10.1016/0022-4596(83)90141-X
_journal_volume 46
_journal_year 1983
_chemical_formula_structural 'Na3 P O4 (H2 O).5'
_chemical_formula_sum 'H Na3 O4.5 P'
_chemical_name_systematic 'Sodium phosphate hemihydrate'
_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 102.60(5)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.631(3)
_cell_length_b 5.416(2)
_cell_length_c 16.938(8)
_cell_volume 862.2
_refine_ls_R_factor_all 0.027
_cod_database_code 1007097
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
P1 P5+ 8 f 0.15691(4) 0.38662(7) 0.11307(2) 1. 0 d
Na1 Na1+ 8 f 0.18100(8) 0.5305(1) 0.95193(4) 1. 0 d
Na2 Na1+ 8 f 0.00084(9) 0.0973(2) 0.59730(5) 1. 0 d
Na3 Na1+ 8 f 0.64975(7) 0.1680(1) 0.78490(4) 1. 0 d
O1 O2- 4 e 0. 0.9551(3) 0.25 1. 0 d
O2 O2- 8 f 0.1013(1) 0.2354(2) 0.03580(7) 1. 0 d
O3 O2- 8 f 0.0324(1) 0.5265(2) 0.64902(7) 1. 0 d
O4 O2- 8 f 0.7564(1) 0.2800(2) 0.67431(7) 1. 0 d
O5 O2- 8 f 0.7412(1) 0.1124(2) 0.09349(7) 1. 0 d
H1 H1+ 8 f 0.429(3) 0.357(6) 0.229(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1007098.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007098.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_1007098
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Guitel, J C'
'Durif, A'
_publ_section_title
;
Structure d'un Trimetaphosphate Acide de Sodium: Na~2~ H P~3~ O~9~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 809
_journal_page_last 810
_journal_volume 39
_journal_year 1983
_chemical_formula_structural 'Na2 H P3 O9'
_chemical_formula_sum 'H Na2 O9 P3'
_chemical_name_systematic 'Disodium hydrogencyclo-triphosphate'
_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 116.69(5)
_cell_angle_beta 103.41(5)
_cell_angle_gamma 81.94(5)
_cell_formula_units_Z 2
_cell_length_a 7.788(5)
_cell_length_b 7.809(5)
_cell_length_c 7.129(5)
_cell_volume 376.5
_refine_ls_R_factor_all 0.034
_cod_database_code 1007098
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
P1 P5+ 2 i 0.5448(1) 0.6271(1) 0.8196(1) 1. 0 d
P2 P5+ 2 i 0.7914(1) 0.8433(1) 0.7832(1) 1. 0 d
P3 P5+ 2 i 0.7939(1) 0.8448(1) 0.1900(1) 1. 0 d
Na1 Na1+ 2 i 0.1456(1) 0.6520(2) 0.4854(2) 1. 0 d
Na2 Na1+ 2 i 0.1614(2) 0.6476(2) -0.0166(2) 1. 0 d
O1 O2- 2 i 0.3996(3) 0.2385(3) 0.2754(3) 1. 0 d
O2 O2- 2 i 0.8336(3) 0.9328(3) 0.0399(3) 1. 0 d
O3 O2- 2 i 0.6025(3) 0.7643(3) 0.0756(3) 1. 0 d
O4 O2- 2 i 0.6612(3) 0.4516(3) 0.7633(3) 1. 0 d
O5 O2- 2 i 0.6499(3) 0.3778(3) 0.2304(3) 1. 0 d
O6 O2- 2 i 0.7711(3) 0.0162(3) 0.7370(3) 1. 0 d
O7 O2- 2 i 0.9250(3) 0.6912(3) 0.6945(3) 1. 0 d
O8 O2- 2 i 0.7776(3) 0.0182(3) 0.3973(3) 1. 0 d
O9 O2- 2 i 0.9269(3) 0.6910(3) 0.1951(3) 1. 0 d
H1 H1+ 2 i 0.784(8) 0.021(8) 0.520(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1007099.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007099.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_1007099
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Structure d'un Tetrametaphosphate de Sodium-Strontium: Sr Na~2~ P~4~
O~12~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 811
_journal_page_last 812
_journal_volume 39
_journal_year 1983
_chemical_formula_structural 'Sr NA2 P4 O12'
_chemical_formula_sum 'Na2 O12 P4 Sr'
_chemical_name_systematic 'Strontium disodium cyclo-tetraphosphate'
_space_group_IT_number 125
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a 2b'
_symmetry_space_group_name_H-M 'P 4/n b m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.838(5)
_cell_length_b 9.838(5)
_cell_length_c 5.003(3)
_cell_volume 484.2
_refine_ls_R_factor_all 0.02
_cod_original_sg_symbol_H-M 'P 4/n b m Z'
_cod_database_code 1007099
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,z
1/2+x,-y,z
1/2-x,1/2-y,z
-x,-y,-z
x,1/2-y,-z
1/2-x,y,-z
1/2+x,1/2+y,-z
y,x,-z
1/2+y,-x,-z
-y,1/2+x,-z
1/2-y,1/2-x,-z
-y,-x,z
1/2-y,x,z
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
Sr1 Sr2+ 2 b 0.25 0.25 0.5 1. 0 d
P1 P5+ 8 k 0.53755(6) 0.25 0. 1. 0 d
Na1 Na1+ 4 f 0. 0. 0.5 1. 0 d
O1 O2- 8 m -0.3602 0.3602 0.1301(4) 1. 0 d
O2 O2- 16 n 0.1892(2) 0.0366(2) 0.2279(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1007100.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007100.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_1007100
loop_
_publ_author_name
'Masse, R'
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Chemical Preparation and Crystal Structure of Silver Pyrovanadate,
Ag~4~ V~2~ O~7~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1608
_journal_page_last 1610
_journal_volume 39
_journal_year 1983
_chemical_formula_structural 'Ag4 V2 O7'
_chemical_formula_sum 'Ag4 O7 V2'
_chemical_name_systematic 'Silver divanadate'
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 18.820(4)
_cell_length_b 10.89(3)
_cell_length_c 13.925(3)
_cell_volume 2853.9
_refine_ls_R_factor_all 0.048
_cod_database_code 1007100
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+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
Ag1 Ag1+ 8 c 0.91764(8) 0.0091(1) 0.8854(1) 1. 0 d
Ag2 Ag1+ 8 c 0.91647(8) 0.0018(1) 0.1235(1) 1. 0 d
Ag3 Ag1+ 8 c 0.17329(8) 0.2228(1) 0.8989(1) 1. 0 d
Ag4 Ag1+ 8 c 0.17061(7) 0.7515(1) 0.1221(7) 1. 0 d
Ag5 Ag1+ 8 c 0.83549(8) 0.2493(2) 0.6295(1) 1. 0 d
Ag6 Ag1+ 8 c 0.33895(8) 0.7488(2) 0.6576(1) 1. 0 d
Ag7 Ag1+ 8 c 0.08983(8) 0.4991(1) 0.1409(1) 1. 0 d
Ag8 Ag1+ 8 c 0.08592(8) 0.5090(1) 0.8697(1) 1. 0 d
V1 V5+ 8 c 0.2570(1) 0.9858(2) 0.7507(2) 1. 0 d
V2 V5+ 8 c 0.2579(2) -0.0174(2) 0.0166(2) 1. 0 d
V3 V5+ 8 c -0.0012(2) 0.7554(2) 0.7291(2) 1. 0 d
V4 V5+ 8 c 0.4981(2) 0.2549(3) 0.4968(2) 1. 0 d
O1 O2- 8 c 0.2105(6) 0.468(1) 0.6220(9) 1. 0 d
O2 O2- 8 c 0.3240(7) 0.415(1) 0.7400(8) 1. 0 d
O3 O2- 8 c 0.1786(7) 0.095(1) 0.3055(9) 1. 0 d
O4 O2- 8 c 0.2584(7) 0.356(1) 0.2619(9) 1. 0 d
O5 O2- 8 c 0.1653(7) 0.565(1) 0.0067(9) 1. 0 d
O6 O2- 8 c 0.2729(7) 0.828(1) 0.0289(9) 1. 0 d
O7 O2- 8 c 0.4175(6) 0.321(1) -0.0078(9) 1. 0 d
O8 O2- 8 c 0.0003(7) 0.168(1) 0.3886(8) 1. 0 d
O9 O2- 8 c 0.0749(7) 0.832(1) 0.2320(8) 1. 0 d
O10 O2- 8 c -0.0009(9) 0.873(1) 0.8074(9) 1. 0 d
O11 O2- 8 c 0.4217(7) 0.672(1) 0.7667(8) 1. 0 d
O12 O2- 8 c 0.4306(7) 0.841(1) 0.5031(10) 1. 0 d
O13 O2- 8 c 0.0049(8) 0.368(1) 0.0846(10) 1. 0 d
O14 O2- 8 c 0.2911(8) 0.990(1) 0.4182(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
V5+ 5.000
O2- -2.000
|
1007101.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007101.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_1007101
loop_
_publ_author_name
'Durif, A'
_publ_section_title
;
Structure cristalline des orthovanadates et orthoarseniates de baryum
et de strontium.
;
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 420
_journal_page_last 421
_journal_paper_doi 10.1107/S0365110X5900127X
_journal_volume 12
_journal_year 1959
_chemical_formula_structural 'Sr3 (V O4)2'
_chemical_formula_sum 'O8 Sr3 V2'
_chemical_name_systematic 'Tristrontium vanadate'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 166
_symmetry_space_group_name_Hall '-P 3* 2'
_symmetry_space_group_name_H-M 'R -3 m :R'
_cell_angle_alpha 44.28
_cell_angle_beta 44.28
_cell_angle_gamma 44.28
_cell_formula_units_Z 0
_cell_length_a 7.458
_cell_length_b 7.458
_cell_length_c 7.458
_cell_volume 183.8
_cod_original_sg_symbol_H-M 'R -3 m R'
_cod_database_code 1007101
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007102.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007102.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_1007102
loop_
_publ_author_name
'Durif, A'
_publ_section_title
;
Structure cristalline des orthovanadates et orthoarseniates de baryum
et de strontium.
;
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 420
_journal_page_last 421
_journal_paper_doi 10.1107/S0365110X5900127X
_journal_volume 12
_journal_year 1959
_chemical_formula_structural 'Sr3 (As O4)2'
_chemical_formula_sum 'As2 O8 Sr3'
_chemical_name_systematic 'Tristrontium arsenate'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 166
_symmetry_space_group_name_Hall '-P 3* 2'
_symmetry_space_group_name_H-M 'R -3 m :R'
_cell_angle_alpha 44.32
_cell_angle_beta 44.32
_cell_angle_gamma 44.32
_cell_formula_units_Z 0
_cell_length_a 7.399
_cell_length_b 7.399
_cell_length_c 7.399
_cell_volume 179.7
_cod_original_sg_symbol_H-M 'R -3 m R'
_cod_database_code 1007102
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007103.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007103.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_1007103
loop_
_publ_author_name
'Durif, A'
'Forrat, F'
_publ_section_title
;
Gallates et aluminates isomorphes de la Gehlenite
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 107
_journal_page_last 109
_journal_volume 81
_journal_year 1958
_chemical_formula_structural 'Ca La Al3 O7'
_chemical_formula_sum 'Al3 Ca La O7'
_chemical_name_systematic 'Calcium lanthanum trialuminium oxide'
_space_group_IT_number 113
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 113
_symmetry_space_group_name_Hall 'P -4 2ab'
_symmetry_space_group_name_H-M 'P -4 21 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.81
_cell_length_b 7.81
_cell_length_c 5.17
_cell_volume 315.3
_cod_database_code 1007103
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,z
1/2+x,1/2-y,-z
-y,x,-z
1/2+y,1/2+x,z
y,-x,-z
1/2-y,1/2-x,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007104.cif | #------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007104.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_1007104
_chemical_name_systematic 'Lithium vanadium zinc oxide'
_chemical_formula_structural 'V Zn Li O4'
_chemical_formula_sum 'Li O4 V Zn'
_publ_section_title
;
Etude cristallographique de deux composes du type Phenacite
;
loop_
_publ_author_name 'Durif, A'
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_coden_ASTM BUFCAE
_journal_volume 84
_journal_year 1961
_journal_page_first 322
_journal_page_last 323
_cell_length_a 14.1
_cell_length_b 14.1
_cell_length_c 9.498
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1635.3
_cell_formula_units_Z 0
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
_cod_database_code 1007104
|
1007105.cif | #------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007105.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_1007105
_chemical_name_systematic 'Lithium arsenic(IV) zinc oxide'
_chemical_formula_structural 'As Zn Li O7'
_chemical_formula_sum 'As Li O7 Zn'
_publ_section_title
;
Etude cristallographique de deux composes du type Phenacite
;
loop_
_publ_author_name 'Durif, A'
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_coden_ASTM BUFCAE
_journal_volume 84
_journal_year 1961
_journal_page_first 322
_journal_page_last 323
_cell_length_a 14.
_cell_length_b 14.
_cell_length_c 9.383
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1592.7
_cell_formula_units_Z 0
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
_cod_database_code 1007105
|
1007106.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007106.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_1007106
loop_
_publ_author_name
'Bertaut, F'
'Durif, A'
_publ_section_title
;
Etude des germanates de zirconium, cerium et thorium.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2173
_journal_page_last 2175
_journal_volume 238
_journal_year 1954
_chemical_formula_structural 'Ce Ge O4'
_chemical_formula_sum 'Ce Ge O4'
_chemical_name_systematic 'Cerium(IV) germanium oxide'
_space_group_IT_number 88
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 88
_symmetry_space_group_name_Hall '-I 4ad'
_symmetry_space_group_name_H-M 'I 41/a :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.045
_cell_length_b 5.045
_cell_length_c 11.167
_cell_volume 284.2
_cod_original_sg_symbol_H-M 'I 41/a Z'
_cod_database_code 1007106
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2-y,z
3/4-y,1/4+x,1/4+z
1/4+y,1/4-x,1/4+z
-x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,3/4-z
3/4-y,3/4+x,3/4-z
1/2+x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,3/4+z
3/4+y,3/4-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,1/4-z
1/4-y,1/4+x,1/4-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007107.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007107.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_1007107
loop_
_publ_author_name
'Bertaut, F'
'Durif, A'
_publ_section_title
;
Etude des germanates de zirconium, cerium et thorium.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2173
_journal_page_last 2175
_journal_volume 238
_journal_year 1954
_chemical_formula_structural 'Th Ge O4'
_chemical_formula_sum 'Ge O4 Th'
_chemical_name_systematic 'Thorium germanium oxide'
_space_group_IT_number 88
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 88
_symmetry_space_group_name_Hall '-I 4ad'
_symmetry_space_group_name_H-M 'I 41/a :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.14
_cell_length_b 5.14
_cell_length_c 11.54
_cell_volume 304.9
_cod_original_sg_symbol_H-M 'I 41/a Z'
_cod_database_code 1007107
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2-y,z
3/4-y,1/4+x,1/4+z
1/4+y,1/4-x,1/4+z
-x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,3/4-z
3/4-y,3/4+x,3/4-z
1/2+x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,3/4+z
3/4+y,3/4-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,1/4-z
1/4-y,1/4+x,1/4-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007108.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007108.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_1007108
loop_
_publ_author_name
'Durif, A'
_publ_section_title
;
Etude d'une serie de phosphosulfates isomorphes de l'Eulytine.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1151
_journal_page_last 1152
_journal_volume 245
_journal_year 1957
_chemical_formula_structural 'Pb3 Sr S O4 (P O4)2'
_chemical_formula_sum 'O12 P2 Pb3 S Sr'
_chemical_name_systematic 'Trilead strontium sulfate bis(phosphate)'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.369
_cell_length_b 10.369
_cell_length_c 10.369
_cell_volume 1114.8
_cod_database_code 1007108
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007109.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007109.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_1007109
loop_
_publ_author_name
'Durif, A'
_publ_section_title
;
Etude d'une serie de phosphosulfates isomorphes de l'Eulytine.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1151
_journal_page_last 1152
_journal_volume 245
_journal_year 1957
_chemical_formula_structural 'Pb3 Ca S O4 (P O4)2'
_chemical_formula_sum 'Ca O12 P2 Pb3 S'
_chemical_name_systematic 'Trilead calcium sulfate bis(phosphate)'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.296
_cell_length_b 10.296
_cell_length_c 10.296
_cell_volume 1091.5
_cod_database_code 1007109
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007110.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007110.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_1007110
loop_
_publ_author_name
'Durif, A'
_publ_section_title
;
Etude d'une serie de phosphosulfates isomorphes de l'Eulytine.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1151
_journal_page_last 1152
_journal_volume 245
_journal_year 1957
_chemical_formula_structural 'Pb3 Cd S O4 (P O4)2'
_chemical_formula_sum 'Cd O12 P2 Pb3 S'
_chemical_name_systematic 'Trilead cadmium sulfate bis(phosphate)'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.315
_cell_length_b 10.315
_cell_length_c 10.315
_cell_volume 1097.5
_cod_database_code 1007110
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007111.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007111.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_1007111
loop_
_publ_author_name
'Durif, A'
_publ_section_title
;
Etude d'une serie de phosphosulfates isomorphes de l'Eulytine.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1151
_journal_page_last 1152
_journal_volume 245
_journal_year 1957
_chemical_formula_structural 'Pb3 Mg S O4 (P O4)2'
_chemical_formula_sum 'Mg O12 P2 Pb3 S'
_chemical_name_systematic 'Trilead magnesium sulfate bis(phosphate)'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.299
_cell_length_b 10.299
_cell_length_c 10.299
_cell_volume 1092.4
_cod_database_code 1007111
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007112.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007112.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_1007112
loop_
_publ_author_name
'Durif, A'
_publ_section_title
;
Etude d'une serie de phosphosulfates isomorphes de l'Eulytine.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1151
_journal_page_last 1152
_journal_volume 245
_journal_year 1957
_chemical_formula_structural 'Pb3 Cu S O4 (P O4)2'
_chemical_formula_sum 'Cu O12 P2 Pb3 S'
_chemical_name_systematic 'Trilead copper sulfate bis(phosphate)'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.422
_cell_length_b 10.422
_cell_length_c 10.422
_cell_volume 1132.0
_cod_database_code 1007112
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007113.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007113.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_1007113
loop_
_publ_author_name
'Durif, A'
_publ_section_title
;
Etude d'une serie de phosphosulfates isomorphes de l'Eulytine.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1151
_journal_page_last 1152
_journal_volume 245
_journal_year 1957
_chemical_formula_structural 'Pb3 Mn S O4 (P O4)2'
_chemical_formula_sum 'Mn O12 P2 Pb3 S'
_chemical_name_systematic 'Trilead manganese sulfate bis(phosphate)'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.258
_cell_length_b 10.258
_cell_length_c 10.258
_cell_volume 1079.4
_cod_database_code 1007113
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007114.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007114.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_1007114
loop_
_publ_author_name
'Durif, A'
_publ_section_title
;
Etude d'une serie de phosphosulfates isomorphes de l'Eulytine.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1151
_journal_page_last 1152
_journal_volume 245
_journal_year 1957
_chemical_formula_structural 'Pb3 Zn S O4 (P O4)2'
_chemical_formula_sum 'O12 P2 Pb3 S Zn'
_chemical_name_systematic 'Trilead zinc sulfate bis(phosphate)'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.449
_cell_length_b 10.449
_cell_length_c 10.449
_cell_volume 1140.8
_cod_database_code 1007114
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007115.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007115.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_1007115
loop_
_publ_author_name
'Durif, A'
_publ_section_title
;
Etude d'une serie de phosphosulfates isomorphes de l'Eulytine.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1151
_journal_page_last 1152
_journal_volume 245
_journal_year 1957
_chemical_formula_structural 'Pb3 Ni S O4 (P O4)2'
_chemical_formula_sum 'Ni O12 P2 Pb3 S'
_chemical_name_systematic 'Trilead nickel sulfate bis(phosphate)'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.434
_cell_length_b 10.434
_cell_length_c 10.434
_cell_volume 1135.9
_cod_database_code 1007115
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007116.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007116.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_1007116
loop_
_publ_author_name
'Durif, A'
_publ_section_title
;
Etude d'une serie de phosphosulfates isomorphes de l'Eulytine.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1151
_journal_page_last 1152
_journal_volume 245
_journal_year 1957
_chemical_formula_structural 'Pb3 Co S O4 (P O4)2'
_chemical_formula_sum 'Co O12 P2 Pb3 S'
_chemical_name_systematic 'Trilead cobalt sulfate bis(phosphate)'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.356
_cell_length_b 10.356
_cell_length_c 10.356
_cell_volume 1110.6
_cod_database_code 1007116
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007117.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007117.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_1007117
loop_
_publ_author_name
'Durif, A'
'Forrat, F'
_publ_section_title
;
Sur quelques arseniates des terres rares a structure zircon.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1636
_journal_page_last 1638
_journal_volume 245
_journal_year 1957
_chemical_formula_structural 'Sm As O4'
_chemical_formula_sum 'As O4 Sm'
_chemical_name_systematic 'Samarium arsenate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 141
_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 7.2
_cell_length_b 7.2
_cell_length_c 6.4
_cell_volume 331.8
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_database_code 1007117
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007118.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007118.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_1007118
loop_
_publ_author_name
'Durif, A'
'Forrat, F'
_publ_section_title
;
Sur quelques arseniates des terres rares a structure zircon.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1636
_journal_page_last 1638
_journal_volume 245
_journal_year 1957
_chemical_formula_structural 'Gd As O4'
_chemical_formula_sum 'As Gd O4'
_chemical_name_systematic 'Gadolinium arsenate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 141
_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 7.14
_cell_length_b 7.14
_cell_length_c 6.34
_cell_volume 323.2
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_database_code 1007118
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|