data_[Ba1V1Pb2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  V  1.6300  1.3500  0.7775
  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 [6.8096]
_cell_length_b [9.0847]
_cell_length_c [7.0366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaV(PbBr4)2]
_chemical_formula_sum '[Ba1 V1 Pb2 Br8]'
_cell_volume [435.2881]
_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
  V  V1  1  0.0000  0.0000  0.0000  1.0
  Pb  Pb2  2  0.5000  0.2293  0.5000  1.0
  Br  Br3  4  0.2316  0.2086  0.1459  1.0
  Br  Br4  2  0.2239  0.0000  0.6835  1.0
  Br  Br5  2  0.2652  0.5000  0.6261  1.0
]