data_[Ce12Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0216]
_cell_length_b [8.8523]
_cell_length_c [5.9785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2363]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce3Tl]
_chemical_formula_sum '[Ce12 Tl4]'
_cell_volume [460.6707]
_cell_formula_units_Z [4]
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  8  0.1510  0.3048  0.3038  1.0
  Ce  Ce1  4  0.0169  0.0000  0.7249  1.0
  Tl  Tl2  4  0.1704  0.5000  0.8160  1.0
]