data_[K4Ce4Hg4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ce  1.1200  1.8500  1.0800
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1371]
_cell_length_b [4.4975]
_cell_length_c [13.1787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KCeHgSe3]
_chemical_formula_sum '[K4 Ce4 Hg4 Se12]'
_cell_volume [719.3750]
_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
[
  K  K0  4  0.1727  0.7500  0.4975  1
  Ce  Ce1  4  0.0251  0.7500  0.1814  1
  Hg  Hg2  4  0.2493  0.7500  0.7960  1
  Se  Se3  4  0.0373  0.2500  0.3388  1
  Se  Se4  4  0.0906  0.7500  0.9360  1
  Se  Se5  4  0.2220  0.2500  0.6795  1
]