data_[Ba6Sn8Hg14]
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 [C2/m]
_cell_length_a [18.6647]
_cell_length_b [5.0565]
_cell_length_c [11.1422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.4194]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3Sn4Hg7]
_chemical_formula_sum '[Ba6 Sn8 Hg14]'
_cell_volume [846.1991]
_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  4  0.1854  0.5000  0.1814  1
  Ba  Ba1  2  0.0000  0.0000  0.5000  1
  Sn  Sn2  4  0.1474  0.0000  0.3764  1
  Sn  Sn3  4  0.1586  0.5000  0.7905  1
  Hg  Hg4  4  0.0029  0.5000  0.1954  1
  Hg  Hg5  4  0.1509  0.0000  0.9230  1
  Hg  Hg6  4  0.1665  0.5000  0.5366  1
  Hg  Hg7  2  0.0000  0.0000  0.0000  1
]