data_[Mg9Pd6Ru6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Pd  2.2000  1.4000  0.8462
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3678]
_cell_length_b [4.3678]
_cell_length_c [20.8023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Mg3(PdRu)2]
_chemical_formula_sum '[Mg9 Pd6 Ru6]'
_cell_volume [343.6910]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.1227  1
  Mg  Mg1  3  0.0000  0.0000  0.3747  1
  Mg  Mg2  3  0.0000  0.0000  0.6270  1
  Ru  Ru3  3  0.0000  0.0000  0.2452  1
  Pd  Pd4  3  0.0000  0.0000  0.5042  1
  Ru  Ru5  3  0.0000  0.0000  0.7581  1
  Pd  Pd6  3  0.0000  0.0000  0.9931  1
]