data_Te2RuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   6.11
_cell_angle_alpha   106.44
_cell_angle_beta   106.44
_cell_angle_gamma   39.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2RuAu
_chemical_formula_sum   'Te2 Ru1 Au1'
_cell_volume   103.71
_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  Te2  1  0.73  0.0  0.29  1.0
  Te  Te3  1  0.67  0.0  0.95  1.0
  Ru  Ru1  1  0.53  0.0  0.82  1.0
  Au  Au0  1  0.35  0.0  0.5  1.0

data_Te2RuAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   5.29
_cell_length_c   6.11
_cell_angle_alpha   106.44
_cell_angle_beta   90.0
_cell_angle_gamma   109.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2RuAu
_chemical_formula_sum   'Te2 Ru1 Au1'
_cell_volume   103.71
_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  0.27  0.71  1.0
  Te  Te1  1  0.0  0.33  0.05  1.0
  Ru  Ru2  1  0.0  0.47  0.18  1.0
  Au  Au3  1  0.0  0.65  0.5  1.0

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