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 [P-1]
_cell_length_a [5.0461]
_cell_length_b [5.2637]
_cell_length_c [5.7377]
_cell_angle_alpha [90.7823]
_cell_angle_beta [105.9800]
_cell_angle_gamma [94.5697]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti3HgH]
_chemical_formula_sum '[Ti6 Hg2 H2]'
_cell_volume [145.9448]
_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  0.2507  0.8936  0.5650  1.0
  Ti  Ti1  2  0.2675  0.8808  0.0702  1.0
  Ti  Ti2  2  0.2897  0.3696  0.3107  1.0
  Hg  Hg3  2  0.2247  0.3904  0.7989  1.0
  H  H4  2  0.0417  0.0720  0.2484  1.0
]