data_[Hg54As18Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.8166]
_cell_length_b [14.8166]
_cell_length_c [18.8974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Hg3AsBr]
_chemical_formula_sum '[Hg54 As18 Br18]'
_cell_volume [3592.7591]
_cell_formula_units_Z [18]
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  18  0.0199  0.3026  0.1510  1
  Hg  Hg1  18  0.0260  0.2898  0.3510  1
  Hg  Hg2  18  0.0505  0.2222  0.7428  1
  As  As3  18  0.0265  0.1800  0.2455  1
  Br  Br4  18  0.0635  0.4904  0.2416  1
]