data_[K1Bi2As2Se6]
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
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3679]
_cell_length_b [7.8465]
_cell_length_c [8.3274]
_cell_angle_alpha [113.0189]
_cell_angle_beta [114.5714]
_cell_angle_gamma [94.8296]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KBi2(AsSe3)2]
_chemical_formula_sum '[K1 Bi2 As2 Se6]'
_cell_volume [385.0539]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.5000  1.0
  Bi  Bi1  2  0.3345  0.5080  0.1416  1.0
  As  As2  2  0.1727  0.9650  0.0967  1.0
  Se  Se3  2  0.0385  0.7714  0.2126  1.0
  Se  Se4  2  0.3332  0.2794  0.3807  1.0
  Se  Se5  2  0.4124  0.7191  0.9629  1.0
]