data_[Hg3As1I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.6504]
_cell_length_b [4.7307]
_cell_length_c [7.8366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Hg3AsI3]
_chemical_formula_sum '[Hg3 As1 I3]'
_cell_volume [283.2622]
_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  0.1163  0.5000  0.0805  1.0
  Hg  Hg1  1  0.6131  0.5000  0.8929  1.0
  Hg  Hg2  1  0.9961  0.0000  0.6670  1.0
  As  As3  1  0.9324  0.5000  0.7971  1.0
  I  I4  1  0.4181  0.0000  0.7185  1.0
  I  I5  1  0.4603  0.5000  0.2211  1.0
  I  I6  1  0.9557  0.0000  0.2895  1.0
]