data_[K10I2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.5112]
_cell_length_b [14.4876]
_cell_length_c [8.2149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K5IBr6]
_chemical_formula_sum '[K10 I2 Br12]'
_cell_volume [1000.1102]
_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  4  0.0000  0.1674  0.5000  1.0
  K  K1  4  0.0000  0.2635  0.0000  1.0
  K  K2  2  0.0000  0.5000  0.5000  1.0
  I  I3  2  0.0000  0.0000  0.0000  1.0
  Br  Br4  8  0.2019  0.3255  0.7198  1.0
  Br  Br5  4  0.1919  0.0000  0.7620  1.0
]