data_[Cs4Hg4Sb4Se12]
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
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3466]
_cell_length_b [16.1213]
_cell_length_c [11.6958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CsHgSbSe3]
_chemical_formula_sum '[Cs4 Hg4 Sb4 Se12]'
_cell_volume [819.5485]
_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  0.0000  0.2577  0.7504  1.0
  Hg  Hg1  4  0.0000  0.4497  0.2577  1.0
  Sb  Sb2  4  0.0000  0.0031  0.0089  1.0
  Se  Se3  4  0.0000  0.0577  0.2240  1.0
  Se  Se4  4  0.0000  0.3796  0.4594  1.0
  Se  Se5  4  0.0000  0.3812  0.0500  1.0
]