data_[Ti16V2Si4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  V  1.6300  1.3500  0.7775
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4929]
_cell_length_b [3.9973]
_cell_length_c [6.8074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8VSi2]
_chemical_formula_sum '[Ti16 V2 Si4]'
_cell_volume [356.1306]
_cell_formula_units_Z [2]
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  0.0353  0.0000  0.7901  1.0
  Ti  Ti1  4  0.0871  0.5000  0.4516  1.0
  Ti  Ti2  4  0.1747  0.5000  0.9172  1.0
  Ti  Ti3  4  0.1756  0.0000  0.2671  1.0
  V  V4  2  0.0000  0.5000  0.0000  1.0
  Si  Si5  4  0.1945  0.0000  0.6704  1.0
]