data_[Ba12As2Se4Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  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 [8.2003]
_cell_length_b [14.1866]
_cell_length_c [8.2898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1306]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6AsSe2Br3]
_chemical_formula_sum '[Ba12 As2 Se4 Br6]'
_cell_volume [911.1266]
_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  0.2395  0.1643  0.2258  1.0
  Ba  Ba1  4  0.2470  0.5000  0.2263  1.0
  As  As2  2  0.0000  0.0000  0.0000  1.0
  Se  Se3  4  0.0000  0.3335  0.0000  1.0
  Br  Br4  4  0.0000  0.1671  0.5000  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]