data_[Sr6Sn6Hg16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [18.1653]
_cell_length_b [5.1561]
_cell_length_c [10.1682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8869]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr3Sn3Hg8]
_chemical_formula_sum '[Sr6 Sn6 Hg16]'
_cell_volume [790.6100]
_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
[
  Sr  Sr0  4  0.2044  0.5000  0.7080  1
  Sr  Sr1  2  0.0000  0.0000  0.0000  1
  Sn  Sn2  4  0.1438  0.5000  0.2828  1
  Sn  Sn3  2  0.0000  0.0000  0.5000  1
  Hg  Hg4  4  0.0068  0.5000  0.6813  1
  Hg  Hg5  4  0.1443  0.0000  0.8656  1
  Hg  Hg6  4  0.1566  0.0000  0.4464  1
  Hg  Hg7  4  0.1600  0.5000  0.0216  1
]