data_[Ti2Ni2Hg2Se6]
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 [P2_1/m]
_cell_length_a [9.3027]
_cell_length_b [3.5469]
_cell_length_c [9.7693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiNiHgSe3]
_chemical_formula_sum '[Ti2 Ni2 Hg2 Se6]'
_cell_volume [284.7287]
_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  0.4777  0.2500  0.3241  1.0
  Ni  Ni1  2  0.4806  0.7500  0.0872  1.0
  Hg  Hg2  2  0.0183  0.2500  0.7674  1.0
  Se  Se3  2  0.2737  0.7500  0.1582  1.0
  Se  Se4  2  0.3245  0.2500  0.4879  1.0
  Se  Se5  2  0.3371  0.7500  0.8128  1.0
]