data_[Cs2Hg4As2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I222]
_cell_length_a [6.6829]
_cell_length_b [8.3542]
_cell_length_c [9.3370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [CsHg2AsS4]
_chemical_formula_sum '[Cs2 Hg4 As2 S8]'
_cell_volume [521.2870]
_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
[
  Cs  Cs0  2  0.0000  0.0000  0.0000  1.0
  Hg  Hg1  4  0.0000  0.5000  0.1742  1.0
  As  As2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.2145  0.1682  0.3389  1.0
]