data_[Sn2Hg2S4]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.8882]
_cell_length_b [5.4061]
_cell_length_c [9.9153]
_cell_angle_alpha [75.7115]
_cell_angle_beta [83.6342]
_cell_angle_gamma [87.9648]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnHgS2]
_chemical_formula_sum '[Sn2 Hg2 S4]'
_cell_volume [200.7168]
_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
[
  Sn  Sn0  2  0.2211  0.7021  0.1058  1.0
  Hg  Hg1  2  0.1325  0.7875  0.5726  1.0
  S  S2  2  0.2235  0.2037  0.1027  1.0
  S  S3  2  0.3240  0.3622  0.6974  1.0
]