data_CdGaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   9.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGaBr2
_chemical_formula_sum   'Cd1 Ga1 Br2'
_cell_volume   121.73
_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  Cd2  1  0.9  0.0  0.61  1.0
  Ga  Ga3  1  0.0  0.0  0.48  1.0
  Br  Br0  1  0.9  0.0  0.62  1.0
  Br  Br1  1  0.0  0.0  0.49  1.0

data_CdGaBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.88
_cell_length_b   6.63
_cell_length_c   9.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdGaBr2
_chemical_formula_sum   'Cd2 Ga2 Br4'
_cell_volume   243.53
_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  0.1  0.0  0.39  1.0
  Ga  Ga1  2  0.0  0.0  0.52  1.0
  Br  Br2  2  0.0  0.0  0.51  1.0
  Br  Br3  2  0.1  0.0  0.38  1.0

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