data_[Ti12Sb4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Sb  2.0500  1.4500  0.8300
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.0101]
_cell_length_b [5.9381]
_cell_length_c [5.1032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti3SbH]
_chemical_formula_sum '[Ti12 Sb4 H4]'
_cell_volume [295.8926]
_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  0.1277  0.2479  0.2925  1.0
  Ti  Ti1  4  0.3775  0.2423  0.7081  1.0
  Ti  Ti2  2  0.1285  0.0000  0.7736  1.0
  Ti  Ti3  2  0.3807  0.5000  0.2209  1.0
  Sb  Sb4  2  0.1408  0.5000  0.7956  1.0
  Sb  Sb5  2  0.3692  0.0000  0.2052  1.0
  H  H6  2  0.0398  0.0000  0.0738  1.0
  H  H7  2  0.4471  0.5000  0.5855  1.0
]