data_[Ba1Mn2Cd1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mn  1.5500  1.4000  0.6483
  Cd  1.6900  1.5500  1.0900
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.8703]
_cell_length_b [7.8703]
_cell_length_c [8.7904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [BaMn2CdBr8]
_chemical_formula_sum '[Ba1 Mn2 Cd1 Br8]'
_cell_volume [471.5475]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.5000  1
  Mn  Mn1  2  0.3333  0.6667  0.7030  1
  Cd  Cd2  1  0.0000  0.0000  0.0000  1
  Br  Br3  6  0.1575  0.3151  0.7930  1
  Br  Br4  2  0.3333  0.6667  0.4303  1
]