data_[La6Tl6]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.6579]
_cell_length_b [5.3102]
_cell_length_c [6.8030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaTl]
_chemical_formula_sum '[La6 Tl6]'
_cell_volume [389.8135]
_cell_formula_units_Z [6]
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  0.1676  0.0000  0.5486  1.0
  La  La1  2  0.0000  0.5000  0.0000  1.0
  Tl  Tl2  4  0.1976  0.0000  0.0805  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
]