data_CdTeAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   6.24
_cell_angle_alpha   103.59
_cell_angle_beta   103.59
_cell_angle_gamma   47.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdTeAu2
_chemical_formula_sum   'Cd1 Te1 Au2'
_cell_volume   91.57
_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  0.0  0.0  0.0  1.0
  Te  Te3  1  0.34  0.0  0.02  1.0
  Au  Au0  1  0.82  0.0  0.39  1.0
  Au  Au1  1  0.86  0.0  0.64  1.0

data_CdTeAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.53
_cell_length_c   6.24
_cell_angle_alpha   103.59
_cell_angle_beta   90.0
_cell_angle_gamma   113.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdTeAu2
_chemical_formula_sum   'Cd1 Te1 Au2'
_cell_volume   91.57
_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
  Te  Te1  1  0.0  0.66  0.98  1.0
  Au  Au2  1  0.0  0.14  0.36  1.0
  Au  Au3  1  0.0  0.18  0.61  1.0

Cd Te Au Au