data_[Ti12Be4O24]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.9483]
_cell_length_b [9.7606]
_cell_length_c [4.7973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ti3BeO6]
_chemical_formula_sum '[Ti12 Be4 O24]'
_cell_volume [372.1731]
_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  8  0.1786  0.1026  0.9861  1.0
  Ti  Ti1  4  0.0000  0.4002  0.9033  1.0
  Be  Be2  4  0.0000  0.2028  0.5142  1.0
  O  O3  8  0.1569  0.2713  0.6919  1.0
  O  O4  8  0.1611  0.4683  0.1945  1.0
  O  O5  4  0.0000  0.0447  0.6451  1.0
  O  O6  4  0.0000  0.2196  0.1779  1.0
]