data_CdCu2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   2.81
_cell_angle_alpha   91.17
_cell_angle_beta   91.17
_cell_angle_gamma   108.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCu2Si
_chemical_formula_sum   'Cd1 Cu2 Si1'
_cell_volume   59.04
_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  0.76  0.0  0.0  1.0
  Cu  Cu1  1  0.33  0.1  0.41  1.0
  Cu  Cu2  1  0.33  0.9  0.41  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_CdCu2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   108.12
_cell_angle_beta   91.17
_cell_angle_gamma   91.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCu2Si
_chemical_formula_sum   'Cd1 Cu2 Si1'
_cell_volume   59.04
_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  0.76  0.0  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.41  0.33  0.1  1.0
  Cu  Cu3  1  0.41  0.33  0.9  1.0

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