data_TeRuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   9.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeRuAu2
_chemical_formula_sum   'Te1 Ru1 Au2'
_cell_volume   82.23
_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  0.59  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.1  0.0  0.3  1.0
  Au  Au1  1  0.1  0.0  0.88  1.0

data_TeRuAu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   9.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TeRuAu2
_chemical_formula_sum   'Te1 Ru1 Au2'
_cell_volume   82.24
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.59  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.1  0.0  0.3  1.0
  Au  Au3  1  0.1  0.0  0.88  1.0

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