data_[Ca4Nd12Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2153]
_cell_length_b [8.6052]
_cell_length_c [6.6288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8858]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaNd3Ru]
_chemical_formula_sum '[Ca4 Nd12 Ru4]'
_cell_volume [659.2720]
_cell_formula_units_Z [4]
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
[
  Ca  Ca0  4  0.1314  0.0000  0.7462  1.0
  Nd  Nd1  8  0.1489  0.2112  0.2471  1.0
  Nd  Nd2  4  0.0776  0.5000  0.7825  1.0
  Ru  Ru3  4  0.1909  0.5000  0.4721  1.0
]