data_TcRu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   2.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcRu2Au
_chemical_formula_sum   'Tc1 Ru2 Au1'
_cell_volume   59.65
_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
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.39  0.07  0.4  1.0
  Ru  Ru2  1  0.39  0.93  0.4  1.0
  Au  Au0  1  0.77  0.0  0.0  1.0

data_TcRu2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   108.54
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcRu2Au
_chemical_formula_sum   'Tc1 Ru2 Au1'
_cell_volume   59.65
_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
  Tc  Tc0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.4  0.39  0.07  1.0
  Ru  Ru2  1  0.4  0.39  0.93  1.0
  Au  Au3  1  -0.0  0.77  0.0  1.0

Tc Ru Ru Au