data_[Hg40Se16O64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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/c]
_cell_length_a [18.0763]
_cell_length_b [6.3731]
_cell_length_c [19.5153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hg5(SeO4)2]
_chemical_formula_sum '[Hg40 Se16 O64]'
_cell_volume [2248.1409]
_cell_formula_units_Z [8]
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
[
  Hg  Hg0  8  0.0165  0.2012  0.5034  1
  Hg  Hg1  8  0.0677  0.0007  0.2741  1
  Hg  Hg2  8  0.1746  0.1034  0.0358  1
  Hg  Hg3  8  0.2239  0.0859  0.4263  1
  Hg  Hg4  8  0.2494  0.2635  0.2477  1
  Se  Se5  8  0.0978  0.4975  0.6263  1
  Se  Se6  8  0.1144  0.4989  0.8586  1
  O  O7  8  0.0625  0.2898  0.3783  1
  O  O8  8  0.0748  0.4983  0.0387  1
  O  O9  8  0.0773  0.2762  0.8876  1
  O  O10  8  0.1233  0.4814  0.7727  1
  O  O11  8  0.1444  0.2625  0.1313  1
  O  O12  8  0.1692  0.3163  0.6277  1
  O  O13  8  0.1906  0.0155  0.2938  1
  O  O14  8  0.2010  0.4601  0.3902  1
]