data_[Ti12Be4H4]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.6898]
_cell_length_b [11.2304]
_cell_length_c [3.8788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ti3BeH]
_chemical_formula_sum '[Ti12 Be4 H4]'
_cell_volume [247.8515]
_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  0.1293  0.0000  1.0
  Ti  Ti1  4  0.2309  0.5000  0.5000  1.0
  Ti  Ti2  4  0.2500  0.2500  0.5000  1.0
  Be  Be3  4  0.0000  0.3772  0.0000  1.0
  H  H4  4  0.0000  0.1250  0.5000  1.0
]