data_[Ti4Be44]
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 [I4_1/amd]
_cell_length_a [8.6497]
_cell_length_b [8.6497]
_cell_length_c [5.5439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [TiBe11]
_chemical_formula_sum '[Ti4 Be44]'
_cell_volume [414.7751]
_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  0.0000  0.0000  0.5000  1
  Be  Be1  32  0.1244  0.2060  0.8088  1
  Be  Be2  8  0.0000  0.2500  0.1250  1
  Be  Be3  4  0.0000  0.0000  0.0000  1
]