data_CdGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   146.65
_cell_angle_beta   131.67
_cell_angle_gamma   59.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGa2
_chemical_formula_sum   'Cd1 Ga2'
_cell_volume   60.33
_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  0.0  0.0  1.0
  Ga  Ga1  1  0.0  0.0  0.05  1.0
  Ga  Ga2  1  0.0  0.0  0.12  1.0

data_CdGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.33
_cell_length_c   5.29
_cell_angle_alpha   114.16
_cell_angle_beta   106.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGa2
_chemical_formula_sum   'Cd1 Ga2'
_cell_volume   60.33
_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  0.0  0.0  1.0
  Ga  Ga1  1  0.88  0.88  0.88  1.0
  Ga  Ga2  1  0.95  0.95  0.95  1.0

Cd Ga Ga
Cd Ga Ga 0 1 o o o 1 2 o o o 