data_[Ti16Be24Ge8]
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 [Fmmm]
_cell_length_a [5.8910]
_cell_length_b [7.5948]
_cell_length_c [13.1498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ti2Be3Ge]
_chemical_formula_sum '[Ti16 Be24 Ge8]'
_cell_volume [588.3379]
_cell_formula_units_Z [8]
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  8  0.2440  0.0000  0.0000  1.0
  Ti  Ti1  8  0.2500  0.2500  0.2500  1.0
  Be  Be2  16  0.0000  0.2425  0.0807  1.0
  Be  Be3  8  0.0000  0.0000  0.1620  1.0
  Ge  Ge4  8  0.0000  0.0000  0.3345  1.0
]