data_[Sr4Tl4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5032]
_cell_length_b [4.4478]
_cell_length_c [5.7105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrTlIr]
_chemical_formula_sum '[Sr4 Tl4 Ir4]'
_cell_volume [334.3419]
_cell_formula_units_Z [4]
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
[
  Sr  Sr0  4  0.1275  0.0000  0.3331  1.0
  Tl  Tl1  4  0.0781  0.5000  0.7969  1.0
  Ir  Ir2  4  0.2202  0.0000  0.9112  1.0
]