data_Cd2GaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   5.86
_cell_length_c   4.88
_cell_angle_alpha   90.0
_cell_angle_beta   91.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2GaCl
_chemical_formula_sum   'Cd2 Ga1 Cl1'
_cell_volume   97.72
_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  0.53  0.93  0.21  1.0
  Cd  Cd1  1  0.77  0.93  0.67  1.0
  Ga  Ga3  1  0.65  0.0  0.44  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Cd2GaCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.88
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2GaCl
_chemical_formula_sum   'Cd2 Ga1 Cl1'
_cell_volume   97.72
_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  0.23  0.33  0.07  1.0
  Cd  Cd1  1  0.47  0.79  0.07  1.0
  Ga  Ga2  1  0.35  0.56  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Cd Cd Ga Cl
Cd Cd Ga Cl 0 2 o + o 0 3 + + o 0 3 o + o 1 2 o + o 1 3 + + + 