data_[Ce2Sc4Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.9893]
_cell_length_b [4.9893]
_cell_length_c [12.1436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ce(ScTl)2]
_chemical_formula_sum '[Ce2 Sc4 Tl4]'
_cell_volume [261.7960]
_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  0.0000  0.0000  0.2500  1
  Sc  Sc1  2  0.0000  0.0000  0.0000  1
  Sc  Sc2  2  0.3333  0.6667  0.2500  1
  Tl  Tl3  4  0.3333  0.6667  0.6163  1
]