data_[Ce2Bi6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.2596]
_cell_length_b [4.1870]
_cell_length_c [12.2964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8024]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ce(BiSe2)3]
_chemical_formula_sum '[Ce2 Bi6 Se12]'
_cell_volume [600.9694]
_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  0.3108  0.7500  0.9604  1
  Bi  Bi1  2  0.0966  0.2500  0.1510  1
  Bi  Bi2  2  0.1615  0.7500  0.5634  1
  Bi  Bi3  2  0.4716  0.2500  0.6955  1
  Se  Se4  2  0.0791  0.2500  0.4025  1
  Se  Se5  2  0.1101  0.2500  0.9272  1
  Se  Se6  2  0.2567  0.7500  0.1946  1
  Se  Se7  2  0.2713  0.2500  0.7597  1
  Se  Se8  2  0.3834  0.7500  0.5318  1
  Se  Se9  2  0.4648  0.2500  0.1054  1
]