data_[Hg4I2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.1563]
_cell_length_b [5.0807]
_cell_length_c [13.5053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1263]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Hg2IBr3]
_chemical_formula_sum '[Hg4 I2 Br6]'
_cell_volume [491.0428]
_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  0.1575  0.0000  0.4401  1.0
  Hg  Hg1  2  0.3392  0.5000  0.9297  1.0
  I  I2  2  0.4308  0.0000  0.3071  1.0
  Br  Br3  2  0.0735  0.5000  0.8114  1.0
  Br  Br4  2  0.1006  0.0000  0.0509  1.0
  Br  Br5  2  0.3985  0.5000  0.5639  1.0
]