data_[K2Bi2P4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [P2_1]
_cell_length_a [7.0634]
_cell_length_b [7.8423]
_cell_length_c [10.5451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KBi(PSe3)2]
_chemical_formula_sum '[K2 Bi2 P4 Se12]'
_cell_volume [583.6997]
_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
[
  K  K0  2  0.3012  0.9556  0.4981  1.0
  Bi  Bi1  2  0.2071  0.7107  0.0148  1.0
  P  P2  2  0.2067  0.4705  0.2937  1.0
  P  P3  2  0.3113  0.2518  0.1720  1.0
  Se  Se4  2  0.0548  0.0555  0.8164  1.0
  Se  Se5  2  0.0801  0.0569  0.1717  1.0
  Se  Se6  2  0.1774  0.3847  0.4855  1.0
  Se  Se7  2  0.3507  0.3709  0.9796  1.0
  Se  Se8  2  0.4192  0.6724  0.2667  1.0
  Se  Se9  2  0.4194  0.6576  0.7456  1.0
]