data_[Ce3Ti3Be51]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ti  1.5400  1.4000  0.8517
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.5805]
_cell_length_b [7.5805]
_cell_length_c [11.0798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CeTiBe17]
_chemical_formula_sum '[Ce3 Ti3 Be51]'
_cell_volume [551.3843]
_cell_formula_units_Z [3]
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
[
  Ce  Ce0  3  0.0000  0.0000  0.6600  1
  Ti  Ti1  3  0.0000  0.0000  0.3339  1
  Be  Be2  18  0.0038  0.2866  0.0001  1
  Be  Be3  9  0.0027  0.5014  0.1567  1
  Be  Be4  9  0.0068  0.5034  0.8411  1
  Be  Be5  9  0.1680  0.3360  0.8350  1
  Be  Be6  3  0.0000  0.0000  0.0995  1
  Be  Be7  3  0.0000  0.0000  0.9073  1
]