data_[La12Tl4Ni2]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.6401]
_cell_length_b [10.5659]
_cell_length_c [5.6388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [La6Tl2Ni]
_chemical_formula_sum '[La12 Tl4 Ni2]'
_cell_volume [574.3460]
_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
[
  La  La0  4  0.0094  0.7919  0.0000  1.0
  La  La1  4  0.1381  0.5707  0.5000  1.0
  La  La2  4  0.2382  0.9362  0.5000  1.0
  Tl  Tl3  4  0.1596  0.2430  0.5000  1.0
  Ni  Ni4  2  0.0000  0.5000  0.0000  1.0
]