data_[Ti10Si10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.7395]
_cell_length_b [13.1759]
_cell_length_c [4.8105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TiSi]
_chemical_formula_sum '[Ti10 Si10]'
_cell_volume [300.3994]
_cell_formula_units_Z [10]
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  0.0000  0.1888  0.2437  1
  Ti  Ti1  4  0.5000  0.1932  0.7938  1
  Ti  Ti2  2  0.5000  0.0000  0.8741  1
  Si  Si3  4  0.0000  0.1012  0.7372  1
  Si  Si4  4  0.5000  0.1034  0.3331  1
  Si  Si5  2  0.0000  0.0000  0.2438  1
]