data_[Ce6Tm2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Tm  1.2500  1.7500  1.0950
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0356]
_cell_length_b [7.7839]
_cell_length_c [12.5535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ce3TmSe6]
_chemical_formula_sum '[Ce6 Tm2 Se12]'
_cell_volume [576.7113]
_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  4  0.2040  0.1034  0.7469  1.0
  Ce  Ce1  2  0.5000  0.0000  0.5000  1.0
  Tm  Tm2  2  0.0000  0.0000  0.0000  1.0
  Se  Se3  4  0.0914  0.1868  0.4250  1.0
  Se  Se4  4  0.2459  0.6790  0.4228  1.0
  Se  Se5  4  0.3982  0.0577  0.2430  1.0
]