data_[K2Ce1Hg1S4]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2881]
_cell_length_b [4.0893]
_cell_length_c [7.8601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [K2CeHgS4]
_chemical_formula_sum '[K2 Ce1 Hg1 S4]'
_cell_volume [218.5576]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  K  K1  1  0.5000  0.5000  0.0000  1.0
  Ce  Ce2  1  0.5000  0.0000  0.5000  1.0
  Hg  Hg3  1  0.0000  0.5000  0.5000  1.0
  S  S4  2  0.2354  0.0000  0.6863  1.0
  S  S5  2  0.2934  0.5000  0.2818  1.0
]