data_[Ca3Ce3Sm12Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ce  1.1200  1.8500  1.0800
  Sm  1.1700  1.8500  1.2290
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.6167]
_cell_length_b [8.6167]
_cell_length_c [21.2708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaCe(SmSe2)4]
_chemical_formula_sum '[Ca3 Ce3 Sm12 Se24]'
_cell_volume [1367.7188]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.6251  1
  Ce  Ce1  3  0.0000  0.0000  0.9986  1
  Sm  Sm2  9  0.0052  0.5026  0.5006  1
  Sm  Sm3  3  0.0000  0.0000  0.3747  1
  Se  Se4  9  0.0186  0.5093  0.7540  1
  Se  Se5  9  0.1774  0.3548  0.5790  1
  Se  Se6  3  0.0000  0.0000  0.2420  1
  Se  Se7  3  0.0000  0.0000  0.7586  1
]