data_[Cu2Bi2P4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Bi  2.0200  1.6000  1.0350
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.6123]
_cell_length_b [6.6123]
_cell_length_c [14.7377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [CuBi(PSe3)2]
_chemical_formula_sum '[Cu2 Bi2 P4 Se12]'
_cell_volume [558.0474]
_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
[
  Cu  Cu0  2  0.0000  0.0000  0.2500  1.0
  Bi  Bi1  2  0.3333  0.6667  0.2500  1.0
  P  P2  4  0.3333  0.6667  0.6726  1.0
  Se  Se3  12  0.0310  0.3250  0.8677  1.0
]