data_Cd2CuAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.08
_cell_angle_alpha   97.57
_cell_angle_beta   97.57
_cell_angle_gamma   34.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2CuAs
_chemical_formula_sum   'Cd2 Cu1 As1'
_cell_volume   76.2
_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  0.01  0.0  0.84  1.0
  Cd  Cd2  1  0.13  0.0  0.2  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.57  0.0  0.52  1.0

data_Cd2CuAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.08
_cell_length_c   5.16
_cell_angle_alpha   97.57
_cell_angle_beta   107.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2CuAs
_chemical_formula_sum   'Cd2 Cu1 As1'
_cell_volume   76.2
_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  0.2  0.13  1.0
  Cd  Cd1  1  0.0  0.84  0.01  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.52  0.57  1.0

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