data_[Ba1Ce1Hg1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ce  1.1200  1.8500  1.0800
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [8.5818]
_cell_length_b [8.5818]
_cell_length_c [8.5418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [BaCeHgI6]
_chemical_formula_sum '[Ba1 Ce1 Hg1 I6]'
_cell_volume [544.7979]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.5000  1.0
  Ce  Ce1  1  0.3333  0.6667  0.5000  1.0
  Hg  Hg2  1  0.6667  0.3333  0.0000  1.0
  I  I3  6  0.0526  0.3737  0.7096  1.0
]