data_BaP2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaP2Br
_chemical_formula_sum   'Ba1 P2 Br1'
_cell_volume   110.15
_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  0.78  0.78  0.18  1.0
  P  P2  1  0.78  0.78  0.01  1.0
  P  P3  1  0.0  0.0  0.72  1.0
  Br  Br1  1  0.0  0.0  0.14  1.0

data_BaP2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaP2Br
_chemical_formula_sum   'Ba2 P4 Br2'
_cell_volume   220.3
_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  0.28  0.5  0.18  1.0
  P  P1  2  0.0  0.0  0.72  1.0
  P  P2  2  0.28  0.5  0.01  1.0
  Br  Br3  2  0.0  0.0  0.14  1.0

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