data_[Hg16Au4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2693]
_cell_length_b [8.7816]
_cell_length_c [6.6518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg4AuBr]
_chemical_formula_sum '[Hg16 Au4 Br4]'
_cell_volume [710.7619]
_cell_formula_units_Z [4]
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  0.1413  0.2848  0.6195  1.0
  Hg  Hg1  4  0.0000  0.2709  0.0000  1.0
  Hg  Hg2  4  0.2388  0.0000  0.7477  1.0
  Au  Au3  4  0.0363  0.5000  0.3063  1.0
  Br  Br4  4  0.1515  0.0000  0.1535  1.0
]