data_[In2Hg1I1O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.8450]
_cell_length_b [6.8285]
_cell_length_c [4.8771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7796]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [In2HgIO8]
_chemical_formula_sum '[In2 Hg1 I1 O8]'
_cell_volume [161.1680]
_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
[
  In  In0  2  0.5000  0.2476  0.5000  1.0
  Hg  Hg1  1  0.0000  0.5000  0.0000  1.0
  I  I2  1  0.0000  0.0000  0.0000  1.0
  O  O3  4  0.1921  0.2047  0.8231  1.0
  O  O4  2  0.2799  0.0000  0.2977  1.0
  O  O5  2  0.3074  0.5000  0.3168  1.0
]