data_[Ti32Cr12B32Ru72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cr  1.6600  1.4000  0.9400
  B  2.0400  0.8500  0.4100
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [24.8906]
_cell_length_b [24.9636]
_cell_length_c [2.9749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ti8Cr3(B4Ru9)2]
_chemical_formula_sum '[Ti32 Cr12 B32 Ru72]'
_cell_volume [1848.4644]
_cell_formula_units_Z [4]
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  8  0.1386  0.1740  0.0000  1
  Ti  Ti1  8  0.1741  0.3605  0.0000  1
  Ti  Ti2  4  0.0000  0.1713  0.0000  1
  Ti  Ti3  4  0.0000  0.3018  0.0000  1
  Ti  Ti4  4  0.1976  0.0000  0.0000  1
  Ti  Ti5  4  0.2500  0.2500  0.0000  1
  Cr  Cr6  4  0.0000  0.0462  0.0000  1
  Cr  Cr7  4  0.0464  0.5000  0.0000  1
  Cr  Cr8  4  0.1719  0.5000  0.0000  1
  B  B9  8  0.0639  0.6009  0.0000  1
  B  B10  8  0.1012  0.0639  0.0000  1
  B  B11  8  0.1042  0.7258  0.0000  1
  B  B12  8  0.2258  0.1044  0.0000  1
  Ru  Ru13  8  0.0591  0.1098  0.5000  1
  Ru  Ru14  8  0.0608  0.7719  0.5000  1
  Ru  Ru15  8  0.0824  0.6626  0.5000  1
  Ru  Ru16  8  0.1105  0.4427  0.5000  1
  Ru  Ru17  8  0.1645  0.0815  0.5000  1
  Ru  Ru18  8  0.1663  0.2643  0.5000  1
  Ru  Ru19  8  0.2262  0.4405  0.5000  1
  Ru  Ru20  8  0.2360  0.1656  0.5000  1
  Ru  Ru21  4  0.0000  0.4181  0.5000  1
  Ru  Ru22  4  0.0831  0.0000  0.5000  1
]