data_CdGaSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.35
_cell_length_b   8.2
_cell_length_c   2.97
_cell_angle_alpha   82.56
_cell_angle_beta   76.79
_cell_angle_gamma   20.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGaSe
_chemical_formula_sum   'Cd1 Ga1 Se1'
_cell_volume   67.64
_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  0.78  0.38  0.04  1.0
  Ga  Ga1  1  0.78  0.38  0.82  1.0
  Se  Se2  1  0.78  0.38  0.14  1.0

data_CdGaSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.55
_cell_length_b   16.01
_cell_length_c   2.97
_cell_angle_alpha   90.0
_cell_angle_beta   126.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdGaSe
_chemical_formula_sum   'Cd2 Ga2 Se2'
_cell_volume   135.27
_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  0.31  0.5  0.19  1.0
  Ga  Ga1  2  0.02  0.0  0.4  1.0
  Se  Se2  2  0.2  0.5  0.08  1.0

Cd Ga Se