data_[Ba12Sb2Se6Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.2733]
_cell_length_b [14.3249]
_cell_length_c [8.3621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6SbSe3Br2]
_chemical_formula_sum '[Ba12 Sb2 Se6 Br4]'
_cell_volume [935.8339]
_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  8  0.2484  0.3372  0.7338  1
  Ba  Ba1  4  0.2366  0.0000  0.7337  1
  Sb  Sb2  2  0.0000  0.0000  0.0000  1
  Se  Se3  4  0.0000  0.1684  0.5000  1
  Se  Se4  2  0.0000  0.5000  0.5000  1
  Br  Br5  4  0.0000  0.3338  0.0000  1
]