data_[Nb2Ni2Hg2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  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 [9.8662]
_cell_length_b [3.5026]
_cell_length_c [9.8680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6429]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NbNiHgSe3]
_chemical_formula_sum '[Nb2 Ni2 Hg2 Se6]'
_cell_volume [296.3787]
_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
[
  Nb  Nb0  2  0.1723  0.7500  0.4728  1.0
  Ni  Ni1  2  0.3911  0.2500  0.4784  1.0
  Hg  Hg2  2  0.2558  0.7500  0.0009  1.0
  Se  Se3  2  0.1341  0.2500  0.2645  1.0
  Se  Se4  2  0.1430  0.2500  0.6598  1.0
  Se  Se5  2  0.4690  0.7500  0.6631  1.0
]