data_[Ba1Sn2Pb1Br8]
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
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0072]
_cell_length_b [9.2806]
_cell_length_c [7.3196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3376]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaSn2PbBr8]
_chemical_formula_sum '[Ba1 Sn2 Pb1 Br8]'
_cell_volume [475.9968]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.0000  1.0
  Sn  Sn1  2  0.5000  0.2437  0.5000  1.0
  Pb  Pb2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.2484  0.2365  0.1660  1.0
  Br  Br4  2  0.2635  0.0000  0.6601  1.0
  Br  Br5  2  0.2741  0.5000  0.6430  1.0
]