data_[Tb4Tl3Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5782]
_cell_length_b [3.5782]
_cell_length_c [16.1292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tb4Tl3Ir]
_chemical_formula_sum '[Tb4 Tl3 Ir1]'
_cell_volume [206.5110]
_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
[
  Tb  Tb0  2  0.0000  0.0000  0.1006  1
  Tb  Tb1  2  0.0000  0.0000  0.3681  1
  Tl  Tl2  2  0.5000  0.5000  0.2392  1
  Tl  Tl3  1  0.5000  0.5000  0.5000  1
  Ir  Ir4  1  0.5000  0.5000  0.0000  1
]