data_[Nd46Mg8Ru14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Mg  1.3100  1.5000  0.8600
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.0795]
_cell_length_b [10.0795]
_cell_length_c [22.6455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Nd23Mg4Ru7]
_chemical_formula_sum '[Nd46 Mg8 Ru14]'
_cell_volume [1992.4687]
_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
[
  Nd  Nd0  6  0.0815  0.5408  0.8555  1
  Nd  Nd1  6  0.0824  0.5412  0.5846  1
  Nd  Nd2  6  0.1272  0.8728  0.1355  1
  Nd  Nd3  6  0.2079  0.4159  0.4487  1
  Nd  Nd4  6  0.2080  0.4161  0.2812  1
  Nd  Nd5  6  0.2087  0.4174  0.7184  1
  Nd  Nd6  6  0.2088  0.4176  0.9915  1
  Nd  Nd7  2  0.0000  0.0000  0.0031  1
  Nd  Nd8  2  0.3333  0.6667  0.1448  1
  Mg  Mg9  6  0.1048  0.2097  0.8630  1
  Mg  Mg10  2  0.0000  0.0000  0.2514  1
  Ru  Ru11  6  0.0354  0.5177  0.2091  1
  Ru  Ru12  6  0.1469  0.2939  0.5626  1
  Ru  Ru13  2  0.3333  0.6667  0.3674  1
]