data_P2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.8
_cell_angle_alpha   113.97
_cell_angle_beta   113.97
_cell_angle_gamma   100.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P2Br
_chemical_formula_sum   'P4 Br2'
_cell_volume   148.0
_cell_formula_units_Z   2
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
  P  P2  1  0.7  0.47  0.0  1.0
  P  P3  1  0.47  0.7  0.7  1.0
  P  P4  1  0.86  0.7  0.0  1.0
  P  P5  1  0.3  0.47  0.7  1.0
  Br  Br0  1  0.0  0.0  0.55  1.0
  Br  Br1  1  0.0  0.0  0.85  1.0

data_P2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.8
_cell_angle_alpha   100.8
_cell_angle_beta   113.97
_cell_angle_gamma   113.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P2Br
_chemical_formula_sum   'P4 Br2'
_cell_volume   148.0
_cell_formula_units_Z   2
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
  P  P0  1  0.0  0.7  0.47  1.0
  P  P1  1  0.0  0.86  0.7  1.0
  P  P2  1  0.7  0.3  0.47  1.0
  P  P3  1  0.7  0.47  0.7  1.0
  Br  Br4  1  0.55  0.0  0.0  1.0
  Br  Br5  1  0.85  0.0  0.0  1.0

P P P P Br Br
P P P P Br Br 0 2 o o o 1 3 o o o 4 5 o o o 