data_[Hg3B1I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  B  2.0400  0.8500  0.4100
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.1668]
_cell_length_b [8.6904]
_cell_length_c [22.0039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Hg3BI8]
_chemical_formula_sum '[Hg3 B1 I8]'
_cell_volume [1561.6651]
_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  2  0.5137  0.2264  0.4363  1
  Hg  Hg1  1  0.9988  0.0000  0.3987  1
  B  B2  1  0.0032  0.5000  0.6466  1
  I  I3  2  0.1325  0.2881  0.6393  1
  I  I4  2  0.1836  0.2953  0.4136  1
  I  I5  1  0.5743  0.0000  0.5307  1
  I  I6  1  0.6279  0.0000  0.3424  1
  I  I7  1  0.7122  0.5000  0.4426  1
  I  I8  1  0.7455  0.5000  0.6607  1
]