data_CdGa2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   145.8
_cell_angle_beta   137.58
_cell_angle_gamma   55.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGa2Se
_chemical_formula_sum   'Cd1 Ga2 Se1'
_cell_volume   91.73
_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  0.26  0.42  1.0
  Ga  Ga1  1  0.0  0.0  0.18  1.0
  Ga  Ga2  1  0.84  0.0  0.21  1.0
  Se  Se3  1  0.0  0.0  0.23  1.0

data_CdGa2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   4.52
_cell_length_c   6.25
_cell_angle_alpha   111.21
_cell_angle_beta   107.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGa2Se
_chemical_formula_sum   'Cd1 Ga2 Se1'
_cell_volume   91.73
_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  0.74  0.16  0.16  1.0
  Ga  Ga1  1  0.0  0.18  0.18  1.0
  Ga  Ga2  1  0.0  0.21  0.37  1.0
  Se  Se3  1  0.0  0.23  0.23  1.0

Cd Ga Ga Se