data_[Ba12Sn2As4Br6]
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
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.5528]
_cell_length_b [4.7613]
_cell_length_c [10.0215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3002]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6SnAs2Br3]
_chemical_formula_sum '[Ba12 Sn2 As4 Br6]'
_cell_volume [1000.8186]
_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  0.0118  0.0000  0.2564  1.0
  Ba  Ba1  4  0.1649  0.5000  0.1122  1.0
  Ba  Ba2  4  0.1766  0.5000  0.5681  1.0
  Sn  Sn3  2  0.0000  0.5000  0.0000  1.0
  As  As4  4  0.1677  0.0000  0.3400  1.0
  Br  Br5  4  0.1691  0.0000  0.8326  1.0
  Br  Br6  2  0.0000  0.5000  0.5000  1.0
]