data_Cr2PBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.28
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   92.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2PBr
_chemical_formula_sum   'Cr2 P1 Br1'
_cell_volume   74.25
_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
  Cr  Cr1  1  0.71  0.64  0.6  1.0
  Cr  Cr2  1  0.22  0.64  0.28  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.47  0.0  0.44  1.0

data_Cr2PBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   3.29
_cell_length_c   6.89
_cell_angle_alpha   92.97
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2PBr
_chemical_formula_sum   'Cr2 P1 Br1'
_cell_volume   74.25
_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
  Cr  Cr0  1  0.36  0.29  0.4  1.0
  Cr  Cr1  1  0.36  0.78  0.72  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.53  0.56  1.0

Cr Cr P Br