data_Cd2GaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   145.51
_cell_angle_beta   127.18
_cell_angle_gamma   64.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2GaBr
_chemical_formula_sum   'Cd2 Ga1 Br1'
_cell_volume   102.67
_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  0.0  0.0  0.07  1.0
  Cd  Cd2  1  0.82  0.0  0.65  1.0
  Ga  Ga3  1  0.0  0.0  0.12  1.0
  Br  Br0  1  0.0  0.73  0.52  1.0

data_Cd2GaBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   5.45
_cell_length_c   6.13
_cell_angle_alpha   116.41
_cell_angle_beta   107.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2GaBr
_chemical_formula_sum   'Cd2 Ga1 Br1'
_cell_volume   102.67
_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  0.07  0.07  1.0
  Cd  Cd1  1  0.0  0.65  0.83  1.0
  Ga  Ga2  1  0.0  0.12  0.12  1.0
  Br  Br3  1  0.27  0.79  0.79  1.0

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