data_[In2Sn2Hg4Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.9040]
_cell_length_b [11.1038]
_cell_length_c [9.8471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [InSn(HgBr2)2]
_chemical_formula_sum '[In2 Sn2 Hg4 Br8]'
_cell_volume [645.5442]
_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  2  0.0000  0.5000  0.2822  1.0
  Sn  Sn1  2  0.0000  0.0000  0.1138  1.0
  Hg  Hg2  2  0.0000  0.0000  0.4546  1.0
  Hg  Hg3  2  0.0000  0.5000  0.9512  1.0
  Br  Br4  4  0.0000  0.2478  0.1943  1.0
  Br  Br5  2  0.0000  0.0000  0.8227  1.0
  Br  Br6  2  0.0000  0.5000  0.5888  1.0
]