data_Ta2NbRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   2.91
_cell_angle_alpha   100.97
_cell_angle_beta   100.97
_cell_angle_gamma   115.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2NbRu
_chemical_formula_sum   'Ta2 Nb1 Ru1'
_cell_volume   68.03
_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  Ta2  1  0.88  0.77  0.36  1.0
  Ta  Ta3  1  0.88  0.23  0.36  1.0
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.8  0.0  0.0  1.0

data_Ta2NbRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   115.77
_cell_angle_beta   100.97
_cell_angle_gamma   100.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2NbRu
_chemical_formula_sum   'Ta2 Nb1 Ru1'
_cell_volume   68.03
_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  0.36  0.88  0.23  1.0
  Ta  Ta1  1  0.36  0.88  0.77  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.8  0.0  1.0

Ta Ta Nb Ru
Ta Ta Nb Ru 0 3 o + o 0 2 + + o 0 2 + + + 1 3 o o o 2 3 - o o 