data_[Ti12Be4Ge8]
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
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2570]
_cell_length_b [3.6100]
_cell_length_c [9.7155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ti3BeGe2]
_chemical_formula_sum '[Ti12 Be4 Ge8]'
_cell_volume [359.7398]
_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  0.0447  0.2500  0.3817  1
  Ti  Ti1  4  0.1222  0.7500  0.9347  1
  Ti  Ti2  4  0.2164  0.2500  0.7107  1
  Be  Be3  4  0.1284  0.2500  0.1270  1
  Ge  Ge4  4  0.0207  0.7500  0.1891  1
  Ge  Ge5  4  0.1928  0.7500  0.4979  1
]