data_[La3Tl1]
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 [Pmm2]
_cell_length_a [3.7299]
_cell_length_b [5.8202]
_cell_length_c [6.0771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [La3Tl]
_chemical_formula_sum '[La3 Tl1]'
_cell_volume [131.9265]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0055  1.0
  La  La1  1  0.5000  0.0000  0.4476  1.0
  La  La2  1  0.5000  0.5000  0.8628  1.0
  Tl  Tl3  1  0.0000  0.5000  0.3508  1.0
]