data_TeRuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeRuAu2
_chemical_formula_sum   'Te1 Ru1 Au2'
_cell_volume   74.74
_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  0.98  0.98  0.0  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.98  0.0  0.39  1.0
  Au  Au1  1  0.0  0.98  0.39  1.0

data_TeRuAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TeRuAu2
_chemical_formula_sum   'Te2 Ru2 Au4'
_cell_volume   149.48
_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
  Te  Te0  2  0.48  0.5  0.0  1.0
  Ru  Ru1  2  0.0  0.0  0.0  1.0
  Au  Au2  4  0.49  0.49  0.39  1.0

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