data_[K1Re1I1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Re  1.9000  1.3500  0.7125
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0789]
_cell_length_b [7.6040]
_cell_length_c [8.2243]
_cell_angle_alpha [64.3476]
_cell_angle_beta [80.6093]
_cell_angle_gamma [87.2952]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KReIBr6]
_chemical_formula_sum '[K1 Re1 I1 Br6]'
_cell_volume [393.5784]
_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  0.4693  0.3586  0.3332  1.0
  Re  Re1  1  0.5252  0.6831  0.6592  1.0
  I  I2  1  0.7543  0.8300  0.0777  1.0
  Br  Br3  1  0.2804  0.6815  0.4762  1.0
  Br  Br4  1  0.3402  0.4333  0.9432  1.0
  Br  Br5  1  0.3707  0.9534  0.7230  1.0
  Br  Br6  1  0.7234  0.4255  0.6028  1.0
  Br  Br7  1  0.7255  0.9475  0.3617  1.0
  Br  Br8  1  0.8111  0.6869  0.8234  1.0
]