data_[Ba2Sn2Br8]
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 [C2]
_cell_length_a [15.4823]
_cell_length_b [4.8621]
_cell_length_c [8.0615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BaSnBr4]
_chemical_formula_sum '[Ba2 Sn2 Br8]'
_cell_volume [529.1902]
_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  0.5121  0.0000  1.0
  Sn  Sn1  2  0.0000  0.0463  0.5000  1.0
  Br  Br2  4  0.1172  0.0152  0.9287  1.0
  Br  Br3  4  0.1194  0.4528  0.4651  1.0
]