data_[Ti6Be6]
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 [P2_1/m]
_cell_length_a [6.3725]
_cell_length_b [3.4491]
_cell_length_c [7.1517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiBe]
_chemical_formula_sum '[Ti6 Be6]'
_cell_volume [154.5222]
_cell_formula_units_Z [6]
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  2  0.1301  0.2500  0.1367  1
  Ti  Ti1  2  0.1575  0.2500  0.6084  1
  Ti  Ti2  2  0.3262  0.7500  0.8972  1
  Be  Be3  2  0.2340  0.7500  0.3927  1
  Be  Be4  2  0.4615  0.7500  0.2401  1
  Be  Be5  2  0.4723  0.2500  0.4104  1
]