data_[K4In4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [8.7879]
_cell_length_b [8.7879]
_cell_length_c [11.0562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [KInBr3]
_chemical_formula_sum '[K4 In4 Br12]'
_cell_volume [739.4500]
_cell_formula_units_Z [4]
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  0.0000  0.0000  0.2583  1.0
  K  K1  2  0.3333  0.6667  0.1216  1.0
  In  In2  2  0.3333  0.6667  0.4962  1.0
  In  In3  2  0.3333  0.6667  0.7487  1.0
  Br  Br4  6  0.0928  0.3934  0.3755  1.0
  Br  Br5  6  0.1045  0.3891  0.8734  1.0
]