data_CdTc2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   130.74
_cell_angle_beta   130.74
_cell_angle_gamma   72.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdTc2Au
_chemical_formula_sum   'Cd1 Tc2 Au1'
_cell_volume   65.73
_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  0.0  0.0  0.95  1.0
  Tc  Tc2  1  0.0  0.04  0.98  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.04  0.0  0.98  1.0

data_CdTc2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   4.89
_cell_angle_alpha   114.63
_cell_angle_beta   114.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdTc2Au
_chemical_formula_sum   'Cd1 Tc2 Au1'
_cell_volume   65.73
_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  0.05  0.0  0.05  1.0
  Tc  Tc1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.06  0.04  0.06  1.0
  Au  Au3  1  0.02  0.0  0.06  1.0

Cd Tc Tc Au
Cd Tc Tc Au 0 1 o o o 0 3 o o o 0 2 o o + 1 2 o o + 2 3 o o - 