data_[Sn12Hg3Sb15]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.5613]
_cell_length_b [4.5613]
_cell_length_c [64.1440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Sn4HgSb5]
_chemical_formula_sum '[Sn12 Hg3 Sb15]'
_cell_volume [1155.7665]
_cell_formula_units_Z [3]
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
[
  Sn  Sn0  3  0.0000  0.0000  0.2524  1
  Sn  Sn1  3  0.0000  0.0000  0.4410  1
  Sn  Sn2  3  0.0000  0.0000  0.6524  1
  Sn  Sn3  3  0.0000  0.0000  0.8480  1
  Hg  Hg4  3  0.0000  0.0000  0.0512  1
  Sb  Sb5  3  0.0000  0.0000  0.0054  1
  Sb  Sb6  3  0.0000  0.0000  0.2020  1
  Sb  Sb7  3  0.0000  0.0000  0.3965  1
  Sb  Sb8  3  0.0000  0.0000  0.6069  1
  Sb  Sb9  3  0.0000  0.0000  0.7942  1
]