data_[Ti6Hg2H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Hg  2.0000  1.5000  1.2450
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.3459]
_cell_length_b [4.8190]
_cell_length_c [5.7303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ti3HgH]
_chemical_formula_sum '[Ti6 Hg2 H2]'
_cell_volume [147.0026]
_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  0.1357  0.1050  0.2540  1.0
  Ti  Ti1  2  0.3503  0.6109  0.0461  1.0
  Ti  Ti2  2  0.3549  0.6163  0.5480  1.0
  Hg  Hg3  2  0.1494  0.1127  0.7565  1.0
  H  H4  2  0.3963  0.3569  0.3041  1.0
]