data_[Sc1Ta1Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ta  1.5000  1.4500  0.8200
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.9426]
_cell_length_b [4.5063]
_cell_length_c [5.1225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2369]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ScTaRu2]
_chemical_formula_sum '[Sc1 Ta1 Ru2]'
_cell_volume [66.1205]
_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
[
  Sc  Sc0  1  0.5076  0.0000  0.4663  1
  Ta  Ta1  1  0.2263  0.5000  0.7767  1
  Ru  Ru2  1  0.7984  0.5000  0.2870  1
  Ru  Ru3  1  0.9677  0.0000  0.9700  1
]