data_Cd2GaSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2GaSe
_chemical_formula_sum   'Cd2 Ga1 Se1'
_cell_volume   90.1
_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  0.93  0.93  0.55  1.0
  Cd  Cd1  1  0.93  0.93  0.5  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.03  1.0

data_Cd2GaSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd2GaSe
_chemical_formula_sum   'Cd4 Ga2 Se2'
_cell_volume   180.19
_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  0.43  0.5  0.5  1.0
  Cd  Cd1  2  0.43  0.5  0.55  1.0
  Ga  Ga2  2  0.0  0.0  0.0  1.0
  Se  Se3  2  0.0  0.0  0.03  1.0

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