data_CdGa2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   6.15
_cell_angle_alpha   145.27
_cell_angle_beta   139.19
_cell_angle_gamma   54.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGa2As
_chemical_formula_sum   'Cd1 Ga2 As1'
_cell_volume   86.06
_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  0.0  0.0  0.47  1.0
  Ga  Ga2  1  0.84  0.0  0.26  1.0
  Ga  Ga3  1  0.0  0.14  0.2  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   3.67
_cell_length_b   4.29
_cell_length_c   6.15
_cell_angle_alpha   110.4
_cell_angle_beta   107.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGa2As
_chemical_formula_sum   'Cd1 Ga2 As1'
_cell_volume   86.06
_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  0.47  0.47  1.0
  Ga  Ga1  1  0.0  0.26  0.43  1.0
  Ga  Ga2  1  0.86  0.06  0.06  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Cd Ga Ga As
Cd Ga Ga As 0 1 - o o 2 3 o o o 