data_[Nb2Hg2Se4O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3958]
_cell_length_b [6.6477]
_cell_length_c [6.9847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2686]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbHg(SeO4)2]
_chemical_formula_sum '[Nb2 Hg2 Se4 O16]'
_cell_volume [343.3196]
_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  0.0000  0.0000  0.0000  1
  Hg  Hg1  2  0.0000  0.0000  0.5000  1
  Se  Se2  4  0.0745  0.5000  0.2366  1
  O  O3  8  0.0402  0.1997  0.2104  1
  O  O4  4  0.1955  0.5000  0.4449  1
  O  O5  4  0.2248  0.5000  0.0496  1
]