data_[Ti2Nb4Hg4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.8554]
_cell_length_b [10.1363]
_cell_length_c [9.3598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1106]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiNb2(HgS3)2]
_chemical_formula_sum '[Ti2 Nb4 Hg4 S12]'
_cell_volume [541.0436]
_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  0.0000  0.0000  0.5000  1.0
  Nb  Nb1  4  0.0000  0.3334  0.5000  1.0
  Hg  Hg2  4  0.0000  0.1695  0.0000  1.0
  S  S3  8  0.2236  0.1642  0.6664  1.0
  S  S4  4  0.2332  0.5000  0.6664  1.0
]