data_TeAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48
_cell_length_b   4.08
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   96.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeAu3
_chemical_formula_sum   'Te1 Au3'
_cell_volume   82.33
_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  0.0  1.0
  Au  Au0  1  0.31  0.04  0.28  1.0
  Au  Au1  1  0.69  0.0  0.9  1.0
  Au  Au2  1  0.56  0.04  0.52  1.0

data_TeAu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   4.08
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   96.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeAu3
_chemical_formula_sum   'Te1 Au3'
_cell_volume   82.33
_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  0.0  1.0
  Au  Au1  1  0.31  0.04  0.28  1.0
  Au  Au2  1  0.56  0.04  0.52  1.0
  Au  Au3  1  0.69  0.0  0.9  1.0

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