data_[Mg4Hg8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4112]
_cell_length_b [12.2538]
_cell_length_c [7.3012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7932]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg(HgBr3)2]
_chemical_formula_sum '[Mg4 Hg8 Br24]'
_cell_volume [1182.3937]
_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
[
  Mg  Mg0  4  0.0000  0.0909  0.7500  1.0
  Hg  Hg1  8  0.1791  0.4062  0.8233  1.0
  Br  Br2  8  0.1079  0.0751  0.1039  1.0
  Br  Br3  8  0.1216  0.4042  0.1549  1.0
  Br  Br4  8  0.1218  0.2326  0.6220  1.0
]