data_[Ti2B4H12]
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 [7.0955]
_cell_length_b [5.4624]
_cell_length_c [3.1290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2392]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti(BH3)2]
_chemical_formula_sum '[Ti2 B4 H12]'
_cell_volume [116.4365]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  B  B1  4  0.2226  0.5000  0.2675  1
  H  H2  8  0.1155  0.3201  0.2861  1
  H  H3  4  0.2332  0.5000  0.8588  1
]