data_[Ce3Sm3Sc6Tl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sm  1.1700  1.8500  1.2290
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3804]
_cell_length_b [5.3804]
_cell_length_c [26.5313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CeSm(ScTl2)2]
_chemical_formula_sum '[Ce3 Sm3 Sc6 Tl12]'
_cell_volume [665.1425]
_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  3  -0.0000  -0.0000  0.5000  1.0
  Sm  Sm1  3  0.0000  0.0000  0.0000  1.0
  Sc  Sc2  6  0.0000  0.0000  0.2499  1.0
  Tl  Tl3  6  0.0000  0.0000  0.1244  1.0
  Tl  Tl4  6  0.0000  0.0000  0.3746  1.0
]