data_BaPBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.5
_cell_length_b   9.5
_cell_length_c   9.5
_cell_angle_alpha   30.47
_cell_angle_beta   30.47
_cell_angle_gamma   30.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPBr2
_chemical_formula_sum   'Ba1 P1 Br2'
_cell_volume   195.44
_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  0.58  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.1  1.0
  Br  Br2  1  0.0  0.0  0.06  1.0

data_BaPBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.65
_cell_length_b   4.99
_cell_length_c   9.5
_cell_angle_alpha   90.0
_cell_angle_beta   107.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaPBr2
_chemical_formula_sum   'Ba2 P2 Br4'
_cell_volume   390.88
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.42  1.0
  P  P1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  -0.0  0.0  0.9  1.0
  Br  Br3  2  -0.0  0.0  0.94  1.0

Ba P Br Br
Ba P Br Br 0 0 o + - 0 0 + - o 0 0 + o - 0 3 o o o 0 3 o o + 0 2 o o o 0 2 o o + 0 1 o o o 0 1 + o o 0 1 o + o 0 1 o o + 1 3 o o o 2 3 o o o 