data_[La2Tl6]
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 [P2_1/m]
_cell_length_a [18.9611]
_cell_length_b [5.0843]
_cell_length_c [18.9611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LaTl3]
_chemical_formula_sum '[La2 Tl6]'
_cell_volume [1583.0136]
_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  2  0.3870  0.7500  0.4413  1
  Tl  Tl1  2  0.2588  0.2500  0.3800  1
  Tl  Tl2  2  0.4391  0.2500  0.5679  1
  Tl  Tl3  2  0.4416  0.2500  0.3702  1
]