data_[Hg3Se1O2]
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 [P1]
_cell_length_a [4.5292]
_cell_length_b [5.1097]
_cell_length_c [21.3934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [109.0466]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hg3SeO2]
_chemical_formula_sum '[Hg3 Se1 O2]'
_cell_volume [467.9998]
_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
[
  Hg  Hg0  1  0.1171  0.7232  0.3491  1
  Hg  Hg1  1  0.8853  0.4314  0.4745  1
  Hg  Hg2  1  0.9474  0.3464  0.6480  1
  Se  Se3  1  0.3185  0.8703  0.5262  1
  O  O4  1  0.4069  0.0942  0.4624  1
  O  O5  1  0.6408  0.7853  0.5398  1
]