data_[Sn8Hg8Te8O8]
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
  Te  2.1000  1.4000  1.2933
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.6734]
_cell_length_b [8.6974]
_cell_length_c [14.0473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [SnHgTeO]
_chemical_formula_sum '[Sn8 Hg8 Te8 O8]'
_cell_volume [815.3186]
_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
[
  Sn  Sn0  8  0.2411  0.2386  0.2735  1
  Hg  Hg1  8  0.1120  0.1738  0.4617  1
  Te  Te2  8  0.2098  0.0812  0.0835  1
  O  O3  8  0.0083  0.6283  0.7560  1
]