data_[Sr8Hg64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.4958]
_cell_length_b [5.4710]
_cell_length_c [27.3503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrHg8]
_chemical_formula_sum '[Sr8 Hg64]'
_cell_volume [2019.4148]
_cell_formula_units_Z [8]
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  0.0444  0.2500  0.2988  1
  Sr  Sr1  4  0.0781  0.2500  0.9050  1
  Hg  Hg2  4  0.0080  0.2500  0.4487  1
  Hg  Hg3  4  0.0700  0.7500  0.3944  1
  Hg  Hg4  4  0.0712  0.2500  0.7733  1
  Hg  Hg5  4  0.0726  0.2500  0.1576  1
  Hg  Hg6  4  0.0845  0.2500  0.0470  1
  Hg  Hg7  4  0.1264  0.2500  0.6676  1
  Hg  Hg8  4  0.1275  0.7500  0.9903  1
  Hg  Hg9  4  0.1356  0.2500  0.5398  1
  Hg  Hg10  4  0.1450  0.7500  0.8207  1
  Hg  Hg11  4  0.1459  0.7500  0.2141  1
  Hg  Hg12  4  0.1744  0.7500  0.1041  1
  Hg  Hg13  4  0.1896  0.7500  0.6067  1
  Hg  Hg14  4  0.2143  0.7500  0.4864  1
  Hg  Hg15  4  0.2205  0.2500  0.4078  1
  Hg  Hg16  4  0.2222  0.7500  0.3156  1
  Hg  Hg17  4  0.2280  0.7500  0.7185  1
]