data_[Ce2Hg6Se8Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [8.0965]
_cell_length_b [8.0965]
_cell_length_c [9.0702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [CeHg3Se4Br]
_chemical_formula_sum '[Ce2 Hg6 Se8 Br2]'
_cell_volume [514.9219]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.1209  1
  Hg  Hg1  6  0.0164  0.5082  0.2710  1
  Se  Se2  6  0.1475  0.2950  0.8629  1
  Se  Se3  2  0.3333  0.6667  0.1179  1
  Br  Br4  2  0.3333  0.6667  0.5435  1
]