data_[Ba6Sn2Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.0613]
_cell_length_b [6.8967]
_cell_length_c [14.7184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba3SnBr2]
_chemical_formula_sum '[Ba6 Sn2 Br4]'
_cell_volume [513.7577]
_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  4  0.0000  0.0000  0.3436  1.0
  Ba  Ba1  2  0.0000  0.0000  0.0000  1.0
  Sn  Sn2  2  0.0000  0.5000  0.0000  1.0
  Br  Br3  4  0.0000  0.5000  0.3318  1.0
]