data_[Li1Sc1Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.8460]
_cell_length_b [4.3355]
_cell_length_c [4.9656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LiScRu2]
_chemical_formula_sum '[Li1 Sc1 Ru2]'
_cell_volume [60.0361]
_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
[
  Li  Li0  1  0.1331  0.5000  0.7361  1
  Sc  Sc1  1  0.5308  0.0000  0.5322  1
  Ru  Ru2  1  0.1072  0.0000  0.0313  1
  Ru  Ru3  1  0.7290  0.5000  0.2004  1
]