data_Ta2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   6.55
_cell_angle_alpha   109.49
_cell_angle_beta   109.49
_cell_angle_gamma   34.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2Ru
_chemical_formula_sum   'Ta4 Ru2'
_cell_volume   100.84
_cell_formula_units_Z   2
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  Ta2  1  0.4  0.0  0.65  1.0
  Ta  Ta3  1  0.57  0.0  0.48  1.0
  Ta  Ta4  1  0.42  0.0  0.65  1.0
  Ta  Ta5  1  0.59  0.0  0.49  1.0
  Ru  Ru0  1  0.56  0.0  0.57  1.0
  Ru  Ru1  1  0.43  0.0  0.57  1.0

data_Ta2Ru
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.2
_cell_length_b   5.38
_cell_length_c   6.55
_cell_angle_alpha   109.49
_cell_angle_beta   90.0
_cell_angle_gamma   107.3
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ta2Ru
_chemical_formula_sum   'Ta4 Ru2'
_cell_volume   100.84
_cell_formula_units_Z   2
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
  Ta  Ta0  2  0.0  0.41  0.08  1.0
  Ta  Ta1  2  0.0  0.43  0.09  1.0
  Ru  Ru2  2  0.0  0.44  1.0  1.0

Ta Ta Ta Ta Ru Ru
Ta Ta Ta Ta Ru Ru 0 2 o o o 0 5 o o o 1 3 o o o 1 4 o o o 2 5 o o o 3 4 o o o 4 5 o o o 