data_CdGa2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGa2Fe
_chemical_formula_sum   'Cd1 Ga2 Fe1'
_cell_volume   66.76
_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  0.14  1.0
  Ga  Ga2  1  0.97  0.0  0.64  1.0
  Ga  Ga3  1  0.97  0.0  0.63  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0

data_CdGa2Fe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CdGa2Fe
_chemical_formula_sum   'Cd1 Ga2 Fe1'
_cell_volume   66.8
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.14  1.0
  Ga  Ga1  1  0.97  0.0  0.63  1.0
  Ga  Ga2  1  0.97  0.0  0.64  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Cd Ga Ga Fe
Cd Ga Ga Fe 0 3 o o o 1 2 o o o 