data_[Ti4Be4Si4]
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 [C2/m]
_cell_length_a [9.1140]
_cell_length_b [3.6306]
_cell_length_c [5.9225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.6348]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiBeSi]
_chemical_formula_sum '[Ti4 Be4 Si4]'
_cell_volume [148.7174]
_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  0.0631  0.5000  0.3156  1.0
  Be  Be1  4  0.1491  0.0000  0.1044  1.0
  Si  Si2  4  0.1733  0.0000  0.7280  1.0
]