data_[Nb1V1Hg1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  Hg  2.0000  1.5000  1.2450
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [5.2177]
_cell_length_b [5.2177]
_cell_length_c [4.9826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [NbVHgO6]
_chemical_formula_sum '[Nb1 V1 Hg1 O6]'
_cell_volume [117.4747]
_cell_formula_units_Z [1]
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  1  0.6667  0.3333  0.4472  1.0
  V  V1  1  0.3333  0.6667  0.5496  1.0
  Hg  Hg2  1  0.0000  0.0000  0.9995  1.0
  O  O3  3  0.0122  0.6307  0.7163  1.0
  O  O4  3  0.0173  0.3761  0.2847  1.0
]