data_[Cs4Sn2Hg2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.3392]
_cell_length_b [9.2166]
_cell_length_c [8.1286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.7001]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Cs2SnHgSe4]
_chemical_formula_sum '[Cs4 Sn2 Hg2 Se8]'
_cell_volume [614.1674]
_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  0.5476  0.0000  1.0
  Cs  Cs1  2  0.0000  0.7601  0.5000  1.0
  Sn  Sn2  2  0.0000  0.2623  0.5000  1.0
  Hg  Hg3  2  0.0000  0.0327  0.0000  1.0
  Se  Se4  4  0.1492  0.1095  0.4207  1.0
  Se  Se5  4  0.2263  0.3963  0.8760  1.0
]