data_[Hg12Br4]
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 [Imma]
_cell_length_a [8.3761]
_cell_length_b [8.8100]
_cell_length_c [6.7556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Hg3Br]
_chemical_formula_sum '[Hg12 Br4]'
_cell_volume [498.5175]
_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  0.2500  0.0157  0.2500  1.0
  Hg  Hg1  4  0.0000  0.2500  0.1979  1.0
  Br  Br2  4  0.0000  0.2500  0.7053  1.0
]