data_[Ti12Hg4H4]
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 [C2/m]
_cell_length_a [10.2988]
_cell_length_b [5.9768]
_cell_length_c [5.0858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8133]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3HgH]
_chemical_formula_sum '[Ti12 Hg4 H4]'
_cell_volume [292.6241]
_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  8  0.1246  0.2420  0.7755  1.0
  Ti  Ti1  4  0.1138  0.0000  0.2592  1.0
  Hg  Hg2  4  0.1245  0.5000  0.2815  1.0
  H  H3  4  0.2358  0.0000  0.0509  1.0
]