data_TaRuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.8
_cell_angle_alpha   105.98
_cell_angle_beta   105.98
_cell_angle_gamma   38.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaRuAu2
_chemical_formula_sum   'Ta1 Ru1 Au2'
_cell_volume   69.14
_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
  Ta  Ta3  1  0.79  0.0  0.25  1.0
  Ru  Ru2  1  0.81  0.0  0.19  1.0
  Au  Au0  1  0.67  0.0  0.59  1.0
  Au  Au1  1  0.23  0.0  0.45  1.0

data_TaRuAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.8
_cell_length_c   4.93
_cell_angle_alpha   105.98
_cell_angle_beta   109.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaRuAu2
_chemical_formula_sum   'Ta1 Ru1 Au2'
_cell_volume   69.14
_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
  Ta  Ta0  1  0.0  0.25  0.79  1.0
  Ru  Ru1  1  0.0  0.19  0.81  1.0
  Au  Au2  1  0.0  0.45  0.23  1.0
  Au  Au3  1  0.0  0.59  0.67  1.0

Ta Ru Au Au
Ta Ru Au Au 0 1 o o o 0 2 o o o 0 3 + o o 1 2 o o o 1 3 + o o 2 3 o o o 