data_[Ti2Ni2Hg2Te6]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.8877]
_cell_length_b [3.7586]
_cell_length_c [10.0344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5821]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiNiHgTe3]
_chemical_formula_sum '[Ti2 Ni2 Hg2 Te6]'
_cell_volume [327.4729]
_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  0.4771  0.7500  0.1582  1.0
  Ni  Ni1  2  0.4869  0.2500  0.3942  1.0
  Hg  Hg2  2  0.0195  0.7500  0.2424  1.0
  Te  Te3  2  0.2623  0.2500  0.1340  1.0
  Te  Te4  2  0.3119  0.7500  0.8432  1.0
  Te  Te5  2  0.3226  0.2500  0.5233  1.0
]