data_Ba2PtBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31
_cell_length_b   7.31
_cell_length_c   7.31
_cell_angle_alpha   143.78
_cell_angle_beta   143.78
_cell_angle_gamma   52.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2PtBr
_chemical_formula_sum   'Ba2 Pt1 Br1'
_cell_volume   135.74
_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  0.0  0.0  0.57  1.0
  Ba  Ba1  1  0.0  0.27  0.28  1.0
  Pt  Pt3  1  0.27  0.0  0.28  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_Ba2PtBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   7.31
_cell_angle_alpha   108.11
_cell_angle_beta   108.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2PtBr
_chemical_formula_sum   'Ba2 Pt1 Br1'
_cell_volume   135.74
_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  0.01  0.28  0.01  1.0
  Ba  Ba1  1  0.57  0.57  0.57  1.0
  Pt  Pt2  1  0.28  0.01  0.01  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ba Ba Pt Br