data_[In2Hg2Br4]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1265]
_cell_length_b [6.8399]
_cell_length_c [8.3030]
_cell_angle_alpha [100.7983]
_cell_angle_beta [93.4393]
_cell_angle_gamma [112.8386]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [InHgBr2]
_chemical_formula_sum '[In2 Hg2 Br4]'
_cell_volume [311.5774]
_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  0.2288  0.1290  0.1100  1.0
  In  In1  1  0.8160  0.6850  0.5729  1.0
  Hg  Hg2  1  0.1032  0.5855  0.7739  1.0
  Hg  Hg3  1  0.7314  0.1205  0.1538  1.0
  Br  Br4  1  0.3814  0.3756  0.4786  1.0
  Br  Br5  1  0.4136  0.5448  0.9810  1.0
  Br  Br6  1  0.7354  0.0221  0.6948  1.0
  Br  Br7  1  0.9950  0.7271  0.3010  1.0
]