data_Cu2PBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2PBr
_chemical_formula_sum   'Cu2 P1 Br1'
_cell_volume   69.17
_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
  Cu  Cu1  1  0.69  0.0  0.61  1.0
  Cu  Cu2  1  0.69  0.0  0.58  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.59  1.0

data_Cu2PBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.31
_cell_length_b   5.82
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu2PBr
_chemical_formula_sum   'Cu4 P2 Br2'
_cell_volume   138.4
_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
  Cu  Cu0  2  0.19  0.5  0.58  1.0
  Cu  Cu1  2  0.19  0.5  0.61  1.0
  P  P2  2  0.0  0.0  0.0  1.0
  Br  Br3  2  0.0  0.0  0.59  1.0

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