data_CrP2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   7.7
_cell_angle_alpha   106.72
_cell_angle_beta   106.72
_cell_angle_gamma   46.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrP2Br
_chemical_formula_sum   'Cr1 P2 Br1'
_cell_volume   95.55
_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  0.94  0.0  0.08  1.0
  P  P2  1  0.35  0.0  0.45  1.0
  P  P3  1  0.57  0.0  0.5  1.0
  Br  Br0  1  0.28  0.0  0.95  1.0

data_CrP2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.26
_cell_length_c   7.65
_cell_angle_alpha   74.54
_cell_angle_beta   77.41
_cell_angle_gamma   66.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrP2Br
_chemical_formula_sum   'Cr1 P2 Br1'
_cell_volume   95.55
_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  0.86  0.08  1.0
  P  P1  1  0.0  0.07  0.5  1.0
  P  P2  1  0.0  0.9  0.45  1.0
  Br  Br3  1  0.0  0.32  0.95  1.0

Cr P P Br