data_[Ti8Cu8Si12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3637]
_cell_length_b [2.9632]
_cell_length_c [11.6532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2Cu2Si3]
_chemical_formula_sum '[Ti8 Cu8 Si12]'
_cell_volume [393.0700]
_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  4  0.0634  0.5000  0.9345  1
  Ti  Ti1  4  0.2327  0.5000  0.3835  1
  Cu  Cu2  4  0.0331  0.0000  0.2943  1
  Si  Si3  4  0.0810  0.5000  0.4763  1
  Cu  Cu4  4  0.1311  0.5000  0.7040  1
  Si  Si5  4  0.1419  0.0000  0.1582  1
  Si  Si6  4  0.2056  0.0000  0.8979  1
]