data_[K4Mn4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mn  1.5500  1.4000  0.6483
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5202]
_cell_length_b [4.1024]
_cell_length_c [15.3553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KMnBr3]
_chemical_formula_sum '[K4 Mn4 Br12]'
_cell_volume [599.7143]
_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  4  0.0582  0.7500  0.6765  1.0
  Mn  Mn1  4  0.1641  0.2500  0.9467  1.0
  Br  Br2  4  0.0194  0.2500  0.0997  1.0
  Br  Br3  4  0.1741  0.2500  0.5081  1.0
  Br  Br4  4  0.2236  0.7500  0.2937  1.0
]