data_CdCuAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   4.29
_cell_length_c   4.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCuAs2
_chemical_formula_sum   'Cd1 Cu1 As2'
_cell_volume   74.24
_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  0.97  0.14  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.14  0.2  1.0
  As  As1  1  0.97  0.0  0.2  1.0

data_CdCuAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   4.29
_cell_length_c   4.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCuAs2
_chemical_formula_sum   'Cd1 Cu1 As2'
_cell_volume   74.24
_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  0.97  0.14  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  As  As2  1  -0.0  0.14  0.2  1.0
  As  As3  1  0.97  0.0  0.2  1.0

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