data_CrB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   3.12
_cell_angle_alpha   108.57
_cell_angle_beta   108.57
_cell_angle_gamma   113.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrB2Br
_chemical_formula_sum   'Cr1 B2 Br1'
_cell_volume   46.91
_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  Cr3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.33  0.88  0.27  1.0
  B  B1  1  0.33  0.12  0.27  1.0
  Br  Br2  1  0.46  0.0  0.0  1.0

data_CrB2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.02
_cell_length_c   4.49
_cell_angle_alpha   115.15
_cell_angle_beta   108.57
_cell_angle_gamma   93.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrB2Br
_chemical_formula_sum   'Cr1 B2 Br1'
_cell_volume   46.91
_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  0.0  0.0  1.0
  B  B1  1  0.15  0.88  0.2  1.0
  B  B2  1  0.39  0.12  0.45  1.0
  Br  Br3  1  0.0  0.0  0.46  1.0

Cr B B Br
Cr B B Br 0 2 o o o 1 2 o + o 1 3 o + o 2 3 o o o 