data_[K1Bi1I6]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1536]
_cell_length_b [8.0810]
_cell_length_c [9.8278]
_cell_angle_alpha [83.0699]
_cell_angle_beta [70.1032]
_cell_angle_gamma [70.8425]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KBiI6]
_chemical_formula_sum '[K1 Bi1 I6]'
_cell_volume [504.6038]
_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  0.0000  0.5000  1.0
  Bi  Bi1  1  0.0000  0.0000  0.0000  1.0
  I  I2  2  0.1043  0.5876  0.0572  1.0
  I  I3  2  0.3314  0.8270  0.1532  1.0
  I  I4  2  0.3381  0.9216  0.7024  1.0
]