data_CdGaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   6.99
_cell_angle_alpha   32.63
_cell_angle_beta   32.63
_cell_angle_gamma   32.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGaSe2
_chemical_formula_sum   'Cd1 Ga1 Se2'
_cell_volume   88.17
_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  0.91  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.02  1.0
  Se  Se3  1  0.0  0.0  0.8  1.0

data_CdGaSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.8
_cell_length_b   3.93
_cell_length_c   6.99
_cell_angle_alpha   90.0
_cell_angle_beta   108.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdGaSe2
_chemical_formula_sum   'Cd2 Ga2 Se4'
_cell_volume   176.33
_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  0.09  1.0
  Ga  Ga1  2  0.0  0.0  0.0  1.0
  Se  Se2  2  0.0  0.0  0.2  1.0
  Se  Se3  2  0.0  0.0  0.98  1.0

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