data_Ba2PBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   6.57
_cell_length_c   6.57
_cell_angle_alpha   38.65
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2PBr
_chemical_formula_sum   'Ba2 P1 Br1'
_cell_volume   137.96
_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  0.39  1.0
  Ba  Ba1  1  0.56  0.0  0.35  1.0
  P  P3  1  0.0  0.0  0.14  1.0
  Br  Br2  1  0.56  0.0  0.12  1.0

data_Ba2PBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.35
_cell_length_b   5.12
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   109.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2PBr
_chemical_formula_sum   'Ba2 P1 Br1'
_cell_volume   137.96
_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  0.61  0.0  0.61  1.0
  Ba  Ba1  1  0.65  0.56  0.65  1.0
  P  P2  1  0.86  0.0  0.86  1.0
  Br  Br3  1  0.88  0.56  0.88  1.0

Ba Ba P Br