data_[K4Mo2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mo  2.1600  1.4500  0.7750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4771]
_cell_length_b [7.7606]
_cell_length_c [12.8494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1746]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2MoBr6]
_chemical_formula_sum '[K4 Mo2 Br12]'
_cell_volume [609.4652]
_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  0.2313  0.5639  0.2496  1
  Mo  Mo1  2  0.5000  0.0000  0.5000  1
  Br  Br2  4  0.1882  0.6903  0.9655  1
  Br  Br3  4  0.2796  0.2281  0.9704  1
  Br  Br4  4  0.3252  0.5046  0.7606  1
]