data_TePt2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   3.87
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePt2Au
_chemical_formula_sum   'Te1 Pt2 Au1'
_cell_volume   78.4
_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
  Te  Te3  1  0.0  0.0  0.29  1.0
  Pt  Pt1  1  0.0  0.0  0.05  1.0
  Pt  Pt2  1  0.86  0.94  0.73  1.0
  Au  Au0  1  0.86  0.94  0.51  1.0

data_TePt2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.87
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePt2Au
_chemical_formula_sum   'Te1 Pt2 Au1'
_cell_volume   78.4
_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
  Te  Te0  1  0.0  0.0  0.29  1.0
  Pt  Pt1  1  0.0  0.0  0.05  1.0
  Pt  Pt2  1  0.86  0.94  0.73  1.0
  Au  Au3  1  0.86  0.94  0.51  1.0

Te Pt Pt Au
Te Pt Pt Au 0 3 - - o 0 1 o o o 2 3 o o o 