data_[Ba1Pb1Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [6.8742]
_cell_length_b [4.7471]
_cell_length_c [8.2061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaPbBr4]
_chemical_formula_sum '[Ba1 Pb1 Br4]'
_cell_volume [267.7742]
_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  0.5000  1.0
  Pb  Pb1  1  0.0000  0.0000  0.0000  1.0
  Br  Br2  2  0.2307  0.5000  0.8494  1.0
  Br  Br3  2  0.2381  0.0000  0.3198  1.0
]