data_[Mg12Si12Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Si  1.9000  1.1000  0.5400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.1257]
_cell_length_b [19.7426]
_cell_length_c [7.2606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [MgSiPd]
_chemical_formula_sum '[Mg12 Si12 Pd12]'
_cell_volume [591.3880]
_cell_formula_units_Z [12]
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  0.1709  0.4242  1.0
  Mg  Mg1  4  0.0000  0.3361  0.5535  1.0
  Mg  Mg2  2  0.0000  0.0000  0.5641  1.0
  Mg  Mg3  2  0.0000  0.5000  0.4531  1.0
  Si  Si4  4  0.0000  0.0948  0.8498  1.0
  Si  Si5  4  0.0000  0.2626  0.1177  1.0
  Si  Si6  4  0.0000  0.4367  0.8549  1.0
  Pd  Pd7  4  0.0000  0.0702  0.1756  1.0
  Pd  Pd8  4  0.0000  0.2203  0.7947  1.0
  Pd  Pd9  4  0.0000  0.3875  0.1732  1.0
]