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 [9.9137]
_cell_length_b [3.7673]
_cell_length_c [10.0563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6121]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiNiHgTe3]
_chemical_formula_sum '[Ti2 Ni2 Hg2 Te6]'
_cell_volume [329.7146]
_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  0.4774  0.2500  0.1584  1
  Ni  Ni1  2  0.4868  0.7500  0.3939  1
  Hg  Hg2  2  0.0195  0.2500  0.2425  1
  Te  Te3  2  0.2624  0.7500  0.1342  1
  Te  Te4  2  0.3118  0.2500  0.8429  1
  Te  Te5  2  0.3226  0.7500  0.5236  1
]