data_CdGaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   7.13
_cell_angle_alpha   107.88
_cell_angle_beta   107.88
_cell_angle_gamma   58.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGaBr2
_chemical_formula_sum   'Cd1 Ga1 Br2'
_cell_volume   121.83
_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  0.78  0.0  0.34  1.0
  Ga  Ga3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.15  0.0  0.97  1.0
  Br  Br1  1  0.41  0.0  0.71  1.0

data_CdGaBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   4.63
_cell_length_c   7.13
_cell_angle_alpha   107.88
_cell_angle_beta   90.0
_cell_angle_gamma   119.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGaBr2
_chemical_formula_sum   'Cd1 Ga1 Br2'
_cell_volume   121.83
_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  0.22  0.66  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.59  0.29  1.0
  Br  Br3  1  0.0  0.85  0.03  1.0

Cd Ga Br Br