data_[Nb12Hg8Cl36]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4308]
_cell_length_b [16.7614]
_cell_length_c [10.6888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb3Hg2Cl9]
_chemical_formula_sum '[Nb12 Hg8 Cl36]'
_cell_volume [1569.5153]
_cell_formula_units_Z [4]
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  8  0.1564  0.9100  0.6121  1
  Nb  Nb1  4  0.1071  0.0000  0.3526  1
  Hg  Hg2  8  0.1893  0.3095  0.8942  1
  Cl  Cl3  8  0.0572  0.1022  0.7939  1
  Cl  Cl4  8  0.1549  0.3030  0.2539  1
  Cl  Cl5  8  0.2031  0.3974  0.5390  1
  Cl  Cl6  4  0.0000  0.2045  0.5000  1
  Cl  Cl7  4  0.1464  0.5000  0.2440  1
  Cl  Cl8  4  0.2333  0.0000  0.1800  1
]