data_[Cs4Hg4Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [7.1872]
_cell_length_b [21.1010]
_cell_length_c [18.5543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [Cs2Hg2Se3]
_chemical_formula_sum '[Cs4 Hg4 Se6]'
_cell_volume [2813.8828]
_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  4  0.0000  0.3305  0.5484  1
  Hg  Hg1  4  0.0000  0.0839  0.4609  1
  Se  Se2  4  0.0000  0.1621  0.5577  1
  Se  Se3  2  0.0000  0.0000  0.3661  1
]