File size: 1,197 Bytes
971ba3b | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 | # generated using pymatgen
data_Pu2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26022438
_cell_length_b 7.16692875
_cell_length_c 7.16692875
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu2Si3
_chemical_formula_sum 'Pu4 Si6'
_cell_volume 218.82586168
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.50000000 0.67597000 0.82403000 1.0
Pu Pu1 1 0.50000000 0.32403000 0.17597000 1.0
Pu Pu2 1 0.50000000 0.17597000 0.67597000 1.0
Pu Pu3 1 0.50000000 0.82403000 0.32403000 1.0
Si Si4 1 0.00000000 0.88257100 0.61742900 1.0
Si Si5 1 0.00000000 0.11742900 0.38257100 1.0
Si Si6 1 0.00000000 0.38257100 0.88257100 1.0
Si Si7 1 0.00000000 0.61742900 0.11742900 1.0
Si Si8 1 0.00000000 0.00000000 0.00000000 1.0
Si Si9 1 0.00000000 0.50000000 0.50000000 1.0
|