data_Cd3Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   117.3
_cell_angle_beta   117.3
_cell_angle_gamma   117.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd3Ga
_chemical_formula_sum   'Cd3 Ga1'
_cell_volume   91.26
_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  0.97  1.0  1.0
  Cd  Cd1  1  0.57  0.52  1.0  1.0
  Cd  Cd2  1  0.43  0.52  1.0  1.0
  Ga  Ga3  1  0.0  0.0  0.0  1.0

data_Cd3Ga
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   117.3
_cell_angle_beta   99.56
_cell_angle_gamma   99.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd3Ga
_chemical_formula_sum   'Cd3 Ga1'
_cell_volume   91.26
_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  1.0  0.43  0.48  1.0
  Cd  Cd1  1  1.0  0.57  0.48  1.0
  Cd  Cd2  1  1.0  1.0  0.03  1.0
  Ga  Ga3  1  0.0  0.0  0.0  1.0

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