data_[Hg24S16Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.5497]
_cell_length_b [9.4811]
_cell_length_c [10.6265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg3(SBr)2]
_chemical_formula_sum '[Hg24 S16 Br16]'
_cell_volume [1682.7866]
_cell_formula_units_Z [8]
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  8  0.0730  0.2678  0.2957  1
  Hg  Hg1  8  0.1300  0.2628  0.0041  1
  Hg  Hg2  4  0.0753  0.0000  0.7280  1
  Hg  Hg3  4  0.2164  0.0000  0.2850  1
  S  S4  8  0.0689  0.2562  0.7496  1
  S  S5  8  0.1949  0.2560  0.2588  1
  Br  Br6  4  0.1174  0.0000  0.4856  1
  Br  Br7  4  0.1189  0.5000  0.4967  1
  Br  Br8  4  0.2500  0.5000  0.9979  1
  Br  Br9  2  0.0000  0.0000  0.0000  1
  Br  Br10  2  0.0000  0.5000  0.0000  1
]