data_[La12Tl4Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Tl  1.6200  1.9000  1.3325
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.7852]
_cell_length_b [9.1021]
_cell_length_c [8.6957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [La3TlRu]
_chemical_formula_sum '[La12 Tl4 Ru4]'
_cell_volume [616.1904]
_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
[
  La  La0  8  0.2368  0.5000  0.1967  1.0
  La  La1  4  0.0000  0.2215  0.5000  1.0
  Tl  Tl2  4  0.0000  0.2404  0.0000  1.0
  Ru  Ru3  4  0.1941  0.5000  0.5000  1.0
]