data_[Ba12S4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [8.8916]
_cell_length_b [9.4993]
_cell_length_c [13.4449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Ba3SBr3]
_chemical_formula_sum '[Ba12 S4 Br12]'
_cell_volume [1135.6111]
_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
[
  Ba  Ba0  8  0.2500  0.0235  0.7500  1
  Ba  Ba1  4  0.0000  0.2500  0.5032  1
  S  S2  4  0.0000  0.2500  0.7303  1
  Br  Br3  8  0.2439  0.0000  0.0000  1
  Br  Br4  4  0.0000  0.2500  0.2528  1
]