data_CdGa2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   4.42
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGa2Se
_chemical_formula_sum   'Cd1 Ga2 Se1'
_cell_volume   87.04
_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  0.56  0.21  0.75  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.56  0.21  0.58  1.0
  Se  Se3  1  0.0  0.0  0.16  1.0

data_CdGa2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.42
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGa2Se
_chemical_formula_sum   'Cd1 Ga2 Se1'
_cell_volume   87.04
_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  0.56  0.21  0.75  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.56  0.21  0.58  1.0
  Se  Se3  1  0.0  0.0  0.16  1.0

Cd Ga Ga Se
Cd Ga Ga Se 0 2 o o o 1 3 o o o 