data_[Mn8Hg4Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  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 [14.6510]
_cell_length_b [14.7386]
_cell_length_c [6.9008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8666]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn2HgBr6]
_chemical_formula_sum '[Mn8 Hg4 Br24]'
_cell_volume [1351.9701]
_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
[
  Mn  Mn0  8  0.2113  0.4209  0.3408  1.0
  Hg  Hg1  4  0.0000  0.2058  0.2500  1.0
  Br  Br2  8  0.1078  0.0951  0.5848  1.0
  Br  Br3  8  0.1215  0.2884  0.1080  1.0
  Br  Br4  8  0.1589  0.4292  0.6438  1.0
]