data_[Ce8Tl1Ru6]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [10.2501]
_cell_length_b [10.2501]
_cell_length_c [3.9536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Ce8TlRu6]
_chemical_formula_sum '[Ce8 Tl1 Ru6]'
_cell_volume [359.7324]
_cell_formula_units_Z [1]
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  6  0.0492  0.3278  0.7630  1.0
  Ce  Ce1  2  0.3333  0.6667  0.2550  1.0
  Tl  Tl2  1  0.0000  0.0000  0.5000  1.0
  Ru  Ru3  6  0.0890  0.6227  0.7480  1.0
]