data_PAuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PAuBr2
_chemical_formula_sum   'P1 Au1 Br2'
_cell_volume   85.87
_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
  P  P3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.67  1.0
  Br  Br1  1  0.71  0.71  0.62  1.0
  Br  Br2  1  0.71  0.71  0.72  1.0

data_PAuBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PAuBr2
_chemical_formula_sum   'P2 Au2 Br4'
_cell_volume   171.74
_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
  P  P0  2  0.0  0.0  0.0  1.0
  Au  Au1  2  0.0  0.0  0.67  1.0
  Br  Br2  2  0.21  0.5  0.62  1.0
  Br  Br3  2  0.21  0.5  0.72  1.0

P Au Br Br
P Au Br Br 0 3 - - - 0 1 o o - 1 2 - - o 1 3 - - o 2 3 o o o 