data_[Tm64Mg16Ir16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Mg  1.3100  1.5000  0.8600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [13.5623]
_cell_length_b [13.5623]
_cell_length_c [13.5623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Tm4MgIr]
_chemical_formula_sum '[Tm64 Mg16 Ir16]'
_cell_volume [2494.5783]
_cell_formula_units_Z [16]
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
[
  Tm  Tm0  24  0.0000  0.0000  0.1884  1
  Tm  Tm1  24  0.0634  0.2500  0.2500  1
  Tm  Tm2  16  0.1535  0.1535  0.6535  1
  Mg  Mg3  16  0.0796  0.0796  0.4204  1
  Ir  Ir4  16  0.1410  0.1410  0.8590  1
]