data_Ta3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   145.41
_cell_angle_beta   129.98
_cell_angle_gamma   62.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3Ru
_chemical_formula_sum   'Ta3 Ru1'
_cell_volume   68.16
_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  Ta1  1  0.0  0.29  0.37  1.0
  Ta  Ta2  1  0.0  0.0  0.63  1.0
  Ta  Ta3  1  0.61  0.0  0.27  1.0
  Ru  Ru0  1  0.0  0.0  0.0  1.0

data_Ta3Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.57
_cell_length_c   5.41
_cell_angle_alpha   115.01
_cell_angle_beta   107.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3Ru
_chemical_formula_sum   'Ta3 Ru1'
_cell_volume   68.16
_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  0.34  0.73  0.34  1.0
  Ta  Ta1  1  0.37  0.37  0.37  1.0
  Ta  Ta2  1  0.63  0.92  0.92  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

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