data_[Hg4Se4O12]
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 [P-1]
_cell_length_a [6.2758]
_cell_length_b [7.6965]
_cell_length_c [7.7003]
_cell_angle_alpha [87.0010]
_cell_angle_beta [70.2838]
_cell_angle_gamma [89.3310]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgSeO3]
_chemical_formula_sum '[Hg4 Se4 O12]'
_cell_volume [349.6444]
_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
[
  Hg  Hg0  2  0.2079  0.9322  0.2364  1.0
  Hg  Hg1  2  0.2160  0.2835  0.8498  1.0
  Se  Se2  2  0.2122  0.5020  0.2338  1.0
  Se  Se3  2  0.2708  0.8790  0.6946  1.0
  O  O4  2  0.0254  0.1569  0.1890  1.0
  O  O5  2  0.0661  0.4375  0.6664  1.0
  O  O6  2  0.2493  0.0361  0.5388  1.0
  O  O7  2  0.2495  0.5350  0.0036  1.0
  O  O8  2  0.3435  0.0042  0.8511  1.0
  O  O9  2  0.3546  0.6886  0.2723  1.0
]