data_[Mg12Tl3Rh1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4384]
_cell_length_b [4.4384]
_cell_length_c [17.6882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg12Tl3Rh]
_chemical_formula_sum '[Mg12 Tl3 Rh1]'
_cell_volume [348.4482]
_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
[
  Mg  Mg0  4  0.0000  0.5000  0.1036  1
  Mg  Mg1  4  0.0000  0.5000  0.3686  1
  Mg  Mg2  2  0.5000  0.5000  0.2376  1
  Mg  Mg3  1  0.5000  0.5000  0.0000  1
  Mg  Mg4  1  0.5000  0.5000  0.5000  1
  Tl  Tl5  2  0.0000  0.0000  0.2373  1
  Tl  Tl6  1  0.0000  0.0000  0.5000  1
  Rh  Rh7  1  0.0000  0.0000  0.0000  1
]