data_CdGaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   94.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGaSe2
_chemical_formula_sum   'Cd1 Ga1 Se2'
_cell_volume   91.12
_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  0.57  0.0  0.4  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.86  0.83  0.67  1.0
  Se  Se3  1  0.29  0.83  0.13  1.0

data_CdGaSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   6.82
_cell_angle_alpha   94.32
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGaSe2
_chemical_formula_sum   'Cd1 Ga1 Se2'
_cell_volume   91.12
_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  0.43  0.6  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.17  0.14  0.33  1.0
  Se  Se3  1  0.17  0.71  0.87  1.0

Cd Ga Se Se