data_CdGa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   3.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGa2Br
_chemical_formula_sum   'Cd1 Ga2 Br1'
_cell_volume   97.09
_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  Cd1  1  0.67  0.67  0.0  1.0
  Ga  Ga2  1  0.67  0.0  0.71  1.0
  Ga  Ga3  1  0.0  0.67  0.71  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_CdGa2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.54
_cell_length_b   7.54
_cell_length_c   3.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdGa2Br
_chemical_formula_sum   'Cd2 Ga4 Br2'
_cell_volume   194.19
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.17  0.5  -0.0  1.0
  Ga  Ga1  4  0.33  0.33  0.71  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

Cd Ga Ga Br
Cd Ga Ga Br 0 2 + o - 0 1 o + - 1 3 + o + 2 3 o + + 