data_[Hg2I3Br1]
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 [Pmm2]
_cell_length_a [4.3965]
_cell_length_b [4.4809]
_cell_length_c [12.6224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Hg2I3Br]
_chemical_formula_sum '[Hg2 I3 Br1]'
_cell_volume [248.6641]
_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  0.0000  0.5000  0.9995  1
  Hg  Hg1  1  0.5000  0.0000  0.5045  1
  I  I2  1  0.0000  0.0000  0.1416  1
  I  I3  1  0.5000  0.5000  0.3667  1
  I  I4  1  0.5000  0.5000  0.8566  1
  Br  Br5  1  0.0000  0.0000  0.6311  1
]