data_CdGa2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   131.94
_cell_angle_beta   131.94
_cell_angle_gamma   70.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGa2Cu
_chemical_formula_sum   'Cd1 Ga2 Cu1'
_cell_volume   69.1
_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  0.11  1.0
  Ga  Ga2  1  0.05  0.0  0.06  1.0
  Ga  Ga3  1  0.0  0.05  0.06  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0

data_CdGa2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   125.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdGa2Cu
_chemical_formula_sum   'Cd2 Ga4 Cu2'
_cell_volume   138.21
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.11  1.0
  Ga  Ga1  4  0.48  0.48  0.01  1.0
  Cu  Cu2  2  0.0  0.0  0.0  1.0

Cd Ga Ga Cu
Cd Ga Ga Cu 0 2 o o o 0 3 o o o 0 1 o o o 1 3 o o o 2 3 o o o 