data_[Nd2Si7Ru12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Si  1.9000  1.1000  0.5400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [9.6619]
_cell_length_b [9.6619]
_cell_length_c [3.9601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Nd2Si7Ru12]
_chemical_formula_sum '[Nd2 Si7 Ru12]'
_cell_volume [320.1524]
_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
[
  Nd  Nd0  1  0.0000  0.0000  0.5000  1
  Nd  Nd1  1  0.6667  0.3333  0.0000  1
  Si  Si2  3  0.0427  0.7786  0.0000  1
  Si  Si3  3  0.4361  0.0613  0.5000  1
  Si  Si4  1  0.3333  0.6667  0.0000  1
  Ru  Ru5  3  0.0589  0.5426  0.0000  1
  Ru  Ru6  3  0.2237  0.4587  0.5000  1
  Ru  Ru7  3  0.2763  0.0400  0.0000  1
  Ru  Ru8  3  0.3819  0.2847  0.5000  1
]