data_[Ba4Sn2Hg10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.2049]
_cell_length_b [7.8199]
_cell_length_c [7.5101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.4470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba2SnHg5]
_chemical_formula_sum '[Ba4 Sn2 Hg10]'
_cell_volume [522.4313]
_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
[
  Ba  Ba0  2  0.2154  0.0000  0.8032  1.0
  Ba  Ba1  2  0.2321  0.5000  0.1443  1.0
  Sn  Sn2  2  0.1160  0.0000  0.1958  1.0
  Hg  Hg3  4  0.0271  0.3098  0.3280  1.0
  Hg  Hg4  4  0.4220  0.1924  0.6153  1.0
  Hg  Hg5  2  0.3154  0.5000  0.7471  1.0
]