data_[Ti2Co6H2]
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 [P1]
_cell_length_a [4.4864]
_cell_length_b [5.1279]
_cell_length_c [5.1439]
_cell_angle_alpha [60.4307]
_cell_angle_beta [74.1974]
_cell_angle_gamma [74.1271]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiCo3H]
_chemical_formula_sum '[Ti2 Co6 H2]'
_cell_volume [97.6590]
_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  1  0.1899  0.2976  0.7155  1.0
  Ti  Ti1  1  0.7815  0.0292  0.4480  1.0
  Co  Co2  1  0.2300  0.7919  0.1878  1.0
  Co  Co3  1  0.2412  0.7824  0.7154  1.0
  Co  Co4  1  0.2418  0.3023  0.1926  1.0
  Co  Co5  1  0.7285  0.5456  0.4444  1.0
  Co  Co6  1  0.7307  0.0318  0.9551  1.0
  Co  Co7  1  0.7342  0.5503  0.9449  1.0
  H  H8  1  0.4420  0.9208  0.3299  1.0
  H  H9  1  0.4854  0.4346  0.3075  1.0
]