data_CdCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   147.94
_cell_angle_beta   147.94
_cell_angle_gamma   45.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCu4
_chemical_formula_sum   'Cd1 Cu4'
_cell_volume   73.67
_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  0.0  0.0  1.0
  Cu  Cu1  1  0.77  0.0  0.95  1.0
  Cu  Cu2  1  0.0  0.0  0.68  1.0
  Cu  Cu3  1  0.0  0.0  0.1  1.0
  Cu  Cu4  1  0.0  0.77  0.95  1.0

data_CdCu4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   112.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdCu4
_chemical_formula_sum   'Cd2 Cu8'
_cell_volume   147.35
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Cu  Cu1  4  0.38  0.38  0.82  1.0
  Cu  Cu2  2  0.0  0.0  0.32  1.0
  Cu  Cu3  2  0.0  0.0  0.9  1.0

Cd Cu Cu Cu Cu
Cd Cu Cu Cu Cu 0 3 o o o 0 2 o o - 1 3 + o + 3 4 o - - 