data_[K1Cu1Bi1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Cu  1.9000  1.3500  0.8200
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.5226]
_cell_length_b [7.5593]
_cell_length_c [7.8601]
_cell_angle_alpha [93.9511]
_cell_angle_beta [94.4537]
_cell_angle_gamma [113.1854]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KCuBiI6]
_chemical_formula_sum '[K1 Cu1 Bi1 I6]'
_cell_volume [407.2072]
_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  0.9623  0.0084  0.0102  1.0
  Cu  Cu1  1  0.7064  0.3716  0.4585  1.0
  Bi  Bi2  1  0.3305  0.6848  0.5174  1.0
  I  I3  1  0.0026  0.3535  0.6678  1.0
  I  I4  1  0.3618  0.9859  0.7971  1.0
  I  I5  1  0.4076  0.3862  0.2551  1.0
  I  I6  1  0.6129  0.0067  0.3182  1.0
  I  I7  1  0.6430  0.5834  0.7192  1.0
  I  I8  1  0.9731  0.6197  0.2564  1.0
]