data_[Zn2In2Hg1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  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 [P-1]
_cell_length_a [7.5311]
_cell_length_b [8.0166]
_cell_length_c [8.1121]
_cell_angle_alpha [82.3469]
_cell_angle_beta [72.7867]
_cell_angle_gamma [76.0633]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn2In2HgBr6]
_chemical_formula_sum '[Zn2 In2 Hg1 Br6]'
_cell_volume [453.0356]
_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
[
  Zn  Zn0  2  0.0007  0.8520  0.1708  1.0
  In  In1  2  0.4887  0.7697  0.7711  1.0
  Hg  Hg2  1  0.5000  0.5000  0.5000  1.0
  Br  Br3  2  0.1957  0.0793  0.0470  1.0
  Br  Br4  2  0.2137  0.5817  0.1140  1.0
  Br  Br5  2  0.2209  0.0594  0.5628  1.0
]