data_[Ti12B4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  B  2.0400  0.8500  0.4100
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.5819]
_cell_length_b [3.1997]
_cell_length_c [7.6327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7128]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3BH]
_chemical_formula_sum '[Ti12 B4 H4]'
_cell_volume [230.6543]
_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  0.0961  0.5000  0.2115  1.0
  Ti  Ti1  4  0.1326  0.0000  0.9063  1.0
  Ti  Ti2  4  0.1459  0.5000  0.5935  1.0
  B  B3  4  0.0277  0.0000  0.3956  1.0
  H  H4  4  0.2353  0.0000  0.1582  1.0
]