data_BaP2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   5.92
_cell_angle_alpha   143.8
_cell_angle_beta   119.42
_cell_angle_gamma   72.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaP2Br
_chemical_formula_sum   'Ba1 P2 Br1'
_cell_volume   104.73
_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  0.99  0.11  1.0
  P  P2  1  0.0  0.99  0.29  1.0
  P  P3  1  0.0  0.0  0.75  1.0
  Br  Br1  1  0.0  0.0  0.16  1.0

data_BaP2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   5.92
_cell_length_c   5.92
_cell_angle_alpha   60.58
_cell_angle_beta   71.9
_cell_angle_gamma   71.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaP2Br
_chemical_formula_sum   'Ba1 P2 Br1'
_cell_volume   104.73
_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  0.11  0.0  0.87  1.0
  P  P1  1  0.29  0.0  0.7  1.0
  P  P2  1  0.75  0.0  0.25  1.0
  Br  Br3  1  0.16  0.0  0.84  1.0

Ba P P Br