data_[Mg4Sc10Tl2Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [11.2669]
_cell_length_b [11.2669]
_cell_length_c [3.5416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Mg2Sc5TlIr2]
_chemical_formula_sum '[Mg4 Sc10 Tl2 Ir4]'
_cell_volume [449.5867]
_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
[
  Mg  Mg0  4  0.1736  0.6736  0.0000  1.0
  Sc  Sc1  8  0.0751  0.2092  0.5000  1.0
  Sc  Sc2  2  0.0000  0.5000  0.5000  1.0
  Tl  Tl3  2  0.0000  0.0000  0.0000  1.0
  Ir  Ir4  4  0.1275  0.3725  0.0000  1.0
]