data_[La16Tl2Ni4]
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 [C2/m]
_cell_length_a [8.7568]
_cell_length_b [14.1144]
_cell_length_c [5.6728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La8TlNi2]
_chemical_formula_sum '[La16 Tl2 Ni4]'
_cell_volume [677.6189]
_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  8  0.2077  0.1242  0.0578  1.0
  La  La1  4  0.0000  0.2502  0.5000  1.0
  La  La2  4  0.0968  0.5000  0.3003  1.0
  Tl  Tl3  2  0.0000  0.0000  0.5000  1.0
  Ni  Ni4  4  0.0000  0.2901  0.0000  1.0
]