data_[Mn8Hg4Bi2]
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
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0852]
_cell_length_b [5.0852]
_cell_length_c [13.8135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Mn4Hg2Bi]
_chemical_formula_sum '[Mn8 Hg4 Bi2]'
_cell_volume [357.2066]
_cell_formula_units_Z [2]
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  4  0.0000  0.0000  0.2003  1
  Mn  Mn1  4  0.0000  0.5000  0.0000  1
  Hg  Hg2  4  0.0000  0.0000  0.3890  1
  Bi  Bi3  2  0.0000  0.0000  0.0000  1
]