data_[Ce2Tl2Ru2]
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-1]
_cell_length_a [4.0738]
_cell_length_b [5.7326]
_cell_length_c [6.4754]
_cell_angle_alpha [95.0600]
_cell_angle_beta [102.6345]
_cell_angle_gamma [94.2569]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CeTlRu]
_chemical_formula_sum '[Ce2 Tl2 Ru2]'
_cell_volume [146.3043]
_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  0.4086  0.1880  0.7075  1.0
  Tl  Tl1  2  0.0815  0.2793  0.1506  1.0
  Ru  Ru2  2  0.2838  0.6741  0.5204  1.0
]