data_[K1Ce1Hg2Br8]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9438]
_cell_length_b [8.1010]
_cell_length_c [9.7474]
_cell_angle_alpha [110.2190]
_cell_angle_beta [91.5976]
_cell_angle_gamma [96.8976]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KCe(HgBr4)2]
_chemical_formula_sum '[K1 Ce1 Hg2 Br8]'
_cell_volume [509.3834]
_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  0.5000  1.0
  Ce  Ce1  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  2  0.4328  0.2619  0.3023  1.0
  Br  Br3  2  0.1737  0.8033  0.7302  1.0
  Br  Br4  2  0.2254  0.8742  0.1844  1.0
  Br  Br5  2  0.3164  0.3097  0.0671  1.0
  Br  Br6  2  0.4024  0.3008  0.5697  1.0
]