data_[Cs8Hg4Se8]
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 [C2/m]
_cell_length_a [15.8323]
_cell_length_b [7.3572]
_cell_length_c [9.8481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3281]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2HgSe2]
_chemical_formula_sum '[Cs8 Hg4 Se8]'
_cell_volume [969.3239]
_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
[
  Cs  Cs0  4  0.0389  0.0000  0.7764  1.0
  Cs  Cs1  4  0.1705  0.5000  0.5874  1.0
  Hg  Hg2  4  0.1467  0.5000  0.1237  1.0
  Se  Se3  4  0.0279  0.5000  0.8215  1.0
  Se  Se4  4  0.1903  0.0000  0.6100  1.0
]