data_[Ti2Ni2Hg2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ni  1.9100  1.3500  0.7400
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.4339]
_cell_length_b [3.4242]
_cell_length_c [9.6433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4612]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiNiHgS3]
_chemical_formula_sum '[Ti2 Ni2 Hg2 S6]'
_cell_volume [267.0768]
_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  0.4667  0.2500  0.3331  1.0
  Ni  Ni1  2  0.4566  0.7500  0.0866  1.0
  Hg  Hg2  2  0.0287  0.2500  0.6812  1.0
  S  S3  2  0.2749  0.7500  0.2127  1.0
  S  S4  2  0.3388  0.2500  0.5328  1.0
  S  S5  2  0.3693  0.7500  0.8475  1.0
]