data_CdBBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   8.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   125.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdBBr2
_chemical_formula_sum   'Cd1 B1 Br2'
_cell_volume   116.28
_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
  Cd  Cd3  1  0.0  0.0  0.01  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.92  0.0  0.79  1.0
  Br  Br2  1  0.92  0.0  0.23  1.0

data_CdBBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   4.23
_cell_length_c   8.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdBBr2
_chemical_formula_sum   'Cd1 B1 Br2'
_cell_volume   116.28
_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
  Cd  Cd0  1  0.0  0.0  0.01  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.92  0.23  1.0
  Br  Br3  1  0.0  0.92  0.79  1.0

Cd B Br Br
Cd B Br Br 0 1 o o o 0 2 - o - 0 3 - o o 1 2 - o - 1 3 - o o 