data_[Ce18P3Se36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.5890]
_cell_length_b [12.5890]
_cell_length_c [11.7443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ce6PSe12]
_chemical_formula_sum '[Ce18 P3 Se36]'
_cell_volume [1611.8925]
_cell_formula_units_Z [3]
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  18  0.0546  0.2747  0.6480  1.0
  P  P1  3  0.0000  0.0000  0.0000  1.0
  Se  Se2  18  0.0362  0.2192  0.3977  1.0
  Se  Se3  18  0.0553  0.1993  0.8893  1.0
]