data_[Ti12As12Ru12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  As  2.1800  1.1500  0.6600
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.3687]
_cell_length_b [11.2693]
_cell_length_c [6.5473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [TiAsRu]
_chemical_formula_sum '[Ti12 As12 Ru12]'
_cell_volume [543.6881]
_cell_formula_units_Z [12]
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
[
  Ti  Ti0  4  0.2500  0.1940  0.9582  1.0
  Ti  Ti1  4  0.2500  0.5006  0.8333  1.0
  Ti  Ti2  4  0.2500  0.7184  0.4727  1.0
  As  As3  8  0.0032  0.1667  0.2541  1.0
  As  As4  4  0.2500  0.5352  0.2479  1.0
  Ru  Ru5  8  0.0406  0.1242  0.6288  1.0
  Ru  Ru6  4  0.0000  0.0000  0.0018  1.0
]