data_[Sr2Hg4S6]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.2919]
_cell_length_b [11.7977]
_cell_length_c [4.5282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [SrHg2S3]
_chemical_formula_sum '[Sr2 Hg4 S6]'
_cell_volume [336.1269]
_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  2  0.0000  0.0000  0.4237  1.0
  Hg  Hg1  4  0.0000  0.3362  0.1809  1.0
  S  S2  4  0.0000  0.1598  0.9265  1.0
  S  S3  2  0.0000  0.5000  0.5091  1.0
]