data_[Ti4Co12H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Co  1.8800  1.3500  0.7683
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.0749]
_cell_length_b [5.0792]
_cell_length_c [7.3863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TiCo3H]
_chemical_formula_sum '[Ti4 Co12 H4]'
_cell_volume [190.3940]
_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  0.5000  0.2344  1.0
  Co  Co1  8  0.2460  0.2477  0.5000  1.0
  Co  Co2  4  0.0000  0.0000  0.2525  1.0
  H  H3  2  0.0000  0.0000  0.0000  1.0
  H  H4  2  0.0000  0.5000  0.5000  1.0
]