data_[In2Hg4I2]
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
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7059]
_cell_length_b [6.7651]
_cell_length_c [7.6924]
_cell_angle_alpha [75.7573]
_cell_angle_beta [85.7430]
_cell_angle_gamma [61.8216]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [InHg2I]
_chemical_formula_sum '[In2 Hg4 I2]'
_cell_volume [297.7985]
_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
[
  In  In0  1  0.0334  0.1141  0.0211  1.0
  In  In1  1  0.2412  0.5842  0.4770  1.0
  Hg  Hg2  1  0.3337  0.9676  0.6599  1.0
  Hg  Hg3  1  0.5053  0.8473  0.2421  1.0
  Hg  Hg4  1  0.5593  0.1986  0.8646  1.0
  Hg  Hg5  1  0.8195  0.5123  0.6363  1.0
  I  I6  1  0.0835  0.5803  0.0977  1.0
  I  I7  1  0.7891  0.1156  0.3905  1.0
]