data_CrPBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   7.17
_cell_angle_alpha   90.94
_cell_angle_beta   90.94
_cell_angle_gamma   57.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrPBr2
_chemical_formula_sum   'Cr1 P1 Br2'
_cell_volume   88.12
_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  Cr2  1  0.47  0.0  0.37  1.0
  P  P3  1  0.68  0.0  0.36  1.0
  Br  Br0  1  0.05  0.0  0.2  1.0
  Br  Br1  1  0.33  0.0  0.84  1.0

data_CrPBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   3.82
_cell_length_c   7.17
_cell_angle_alpha   90.94
_cell_angle_beta   90.0
_cell_angle_gamma   118.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrPBr2
_chemical_formula_sum   'Cr1 P1 Br2'
_cell_volume   88.12
_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  0.0  0.53  0.63  1.0
  P  P1  1  0.0  0.32  0.64  1.0
  Br  Br2  1  0.0  0.67  0.16  1.0
  Br  Br3  1  0.0  0.95  0.8  1.0

Cr P Br Br