data_[Ti8Be6]
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
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.5577]
_cell_length_b [7.5577]
_cell_length_c [3.7937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ti4Be3]
_chemical_formula_sum '[Ti8 Be6]'
_cell_volume [187.6624]
_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  6  0.0856  0.6564  0.7500  1
  Ti  Ti1  2  0.3333  0.6667  0.2500  1
  Be  Be2  6  0.0414  0.8484  0.2500  1
]