data_[Ti4Ni2Hg4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.9772]
_cell_length_b [10.5935]
_cell_length_c [9.6949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0338]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2Ni(HgSe3)2]
_chemical_formula_sum '[Ti4 Ni2 Hg4 Se12]'
_cell_volume [595.5472]
_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  4  0.0000  0.1641  0.5000  1.0
  Ni  Ni1  2  0.0000  0.5000  0.5000  1.0
  Hg  Hg2  4  0.0000  0.2497  0.0000  1.0
  Se  Se3  8  0.0940  0.3391  0.3395  1.0
  Se  Se4  4  0.1141  0.0000  0.3365  1.0
]