data_[Hg12Br5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [10.6688]
_cell_length_b [10.6688]
_cell_length_c [20.1671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Hg12Br5]
_chemical_formula_sum '[Hg12 Br5]'
_cell_volume [1987.9633]
_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
[
  Hg  Hg0  6  0.1461  0.4209  0.5382  1
  Hg  Hg1  3  0.0000  0.4090  0.3670  1
  Hg  Hg2  2  0.3333  0.6667  0.4254  1
  Hg  Hg3  1  0.0000  0.0000  0.6035  1
  Br  Br4  3  0.0000  0.6652  0.4897  1
  Br  Br5  2  0.3333  0.6667  0.6232  1
]