data_[Ce1Sn2Hg1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sn  1.9600  1.4500  0.8300
  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 [6.8805]
_cell_length_b [7.2562]
_cell_length_c [9.0564]
_cell_angle_alpha [87.0920]
_cell_angle_beta [87.5421]
_cell_angle_gamma [88.1597]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CeSn2HgBr8]
_chemical_formula_sum '[Ce1 Sn2 Hg1 Br8]'
_cell_volume [450.9510]
_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
[
  Ce  Ce0  1  0.0000  0.0000  0.0000  1.0
  Sn  Sn1  2  0.4984  0.4963  0.7398  1.0
  Hg  Hg2  1  0.0000  0.0000  0.5000  1.0
  Br  Br3  2  0.2376  0.8329  0.7769  1.0
  Br  Br4  2  0.2409  0.8376  0.2223  1.0
  Br  Br5  2  0.2423  0.3158  0.9832  1.0
  Br  Br6  2  0.2824  0.3534  0.5280  1.0
]