data_[Ti8Be4Si2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Be  1.5700  1.0500  0.5900
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.5810]
_cell_length_b [4.5810]
_cell_length_c [11.6028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ti4Be2Si]
_chemical_formula_sum '[Ti8 Be4 Si2]'
_cell_volume [243.4887]
_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  0.0000  0.0000  0.2036  1
  Ti  Ti1  4  0.0000  0.5000  0.0000  1
  Be  Be2  4  0.0000  0.0000  0.4086  1
  Si  Si3  2  0.0000  0.0000  0.0000  1
]