data_[Sr8Zr4Hg4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Zr  1.3300  1.5500  0.8600
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9567]
_cell_length_b [17.6615]
_cell_length_c [12.5194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2ZrHgS5]
_chemical_formula_sum '[Sr8 Zr4 Hg4 S20]'
_cell_volume [874.8782]
_cell_formula_units_Z [4]
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  0.0000  0.1100  0.6849  1.0
  Sr  Sr1  4  0.0000  0.1294  0.3056  1.0
  Zr  Zr2  4  0.0000  0.2163  0.0135  1.0
  Hg  Hg3  4  0.0000  0.4621  0.4525  1.0
  S  S4  4  0.0000  0.0718  0.0671  1.0
  S  S5  4  0.0000  0.2797  0.6539  1.0
  S  S6  4  0.0000  0.2975  0.3748  1.0
  S  S7  4  0.0000  0.3586  0.0039  1.0
  S  S8  4  0.0000  0.4962  0.7678  1.0
]