data_[Ba2Nb2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nb  1.6000  1.4500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6689]
_cell_length_b [11.6912]
_cell_length_c [6.8686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaNbBr6]
_chemical_formula_sum '[Ba2 Nb2 Br12]'
_cell_volume [593.1944]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.0000  1.0
  Nb  Nb1  2  0.0000  0.5000  0.5000  1.0
  Br  Br2  8  0.1628  0.3399  0.7502  1.0
  Br  Br3  4  0.2377  0.0000  0.6655  1.0
]