data_CdGa2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.39
_cell_angle_alpha   100.36
_cell_angle_beta   100.36
_cell_angle_gamma   32.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGa2As
_chemical_formula_sum   'Cd1 Ga2 As1'
_cell_volume   81.49
_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  Cd1  1  0.61  0.0  0.65  1.0
  Ga  Ga2  1  0.4  0.0  0.29  1.0
  Ga  Ga3  1  0.82  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_CdGa2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   5.33
_cell_length_c   5.39
_cell_angle_alpha   100.36
_cell_angle_beta   90.0
_cell_angle_gamma   106.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGa2As
_chemical_formula_sum   'Cd1 Ga2 As1'
_cell_volume   81.49
_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  0.39  0.35  1.0
  Ga  Ga1  1  0.0  0.18  1.0  1.0
  Ga  Ga2  1  0.0  0.6  0.71  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Cd Ga Ga As