data_[Hg4Bi4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Bi  2.0200  1.6000  1.0350
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4273]
_cell_length_b [14.3389]
_cell_length_c [8.2075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8428]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HgBiBr5]
_chemical_formula_sum '[Hg4 Bi4 Br20]'
_cell_volume [1103.7112]
_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  4  0.0000  0.0000  0.0000  1.0
  Bi  Bi1  4  0.0000  0.4718  0.2500  1.0
  Br  Br2  8  0.0016  0.3619  0.9615  1.0
  Br  Br3  8  0.2034  0.0906  0.7251  1.0
  Br  Br4  4  0.0000  0.1281  0.2500  1.0
]