data_CdCuAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   3.87
_cell_angle_alpha   97.42
_cell_angle_beta   97.42
_cell_angle_gamma   107.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCuAs2
_chemical_formula_sum   'Cd1 Cu1 As2'
_cell_volume   75.89
_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  Cd2  1  0.72  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.94  0.15  0.89  1.0
  As  As1  1  0.94  0.85  0.89  1.0

data_CdCuAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   107.19
_cell_angle_beta   97.42
_cell_angle_gamma   97.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCuAs2
_chemical_formula_sum   'Cd1 Cu1 As2'
_cell_volume   75.89
_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  0.72  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.89  0.94  0.15  1.0
  As  As3  1  0.89  0.94  0.85  1.0

Cd Cu As As
Cd Cu As As 0 3 o - - 0 1 + o o 0 2 o o - 1 3 - - - 1 2 - o - 