data_[Hg2B2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4403]
_cell_length_b [5.6079]
_cell_length_c [5.8785]
_cell_angle_alpha [109.4430]
_cell_angle_beta [106.5009]
_cell_angle_gamma [90.1100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgBO3]
_chemical_formula_sum '[Hg2 B2 O6]'
_cell_volume [131.5898]
_cell_formula_units_Z [2]
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  0.0054  0.3399  0.6693  1
  B  B1  2  0.2855  0.1709  0.2160  1
  O  O2  2  0.1937  0.1085  0.3940  1
  O  O3  2  0.2443  0.3814  0.1465  1
  O  O4  2  0.4507  0.9737  0.0993  1
]