data_[Cs4Sn4Hg4Se12]
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/m]
_cell_length_a [12.1476]
_cell_length_b [9.2043]
_cell_length_c [9.3096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0382]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsSnHgSe3]
_chemical_formula_sum '[Cs4 Sn4 Hg4 Se12]'
_cell_volume [901.1041]
_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  0.1875  0.5000  0.1988  1.0
  Sn  Sn1  4  0.0535  0.0000  0.1801  1.0
  Hg  Hg2  4  0.0000  0.2730  0.5000  1.0
  Se  Se3  8  0.0625  0.2328  0.8027  1.0
  Se  Se4  4  0.2126  0.5000  0.6021  1.0
]