data_[Nd12Ru4Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ru  2.2000  1.3000  0.6610
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.8253]
_cell_length_b [12.4718]
_cell_length_c [7.0152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd3RuCl2]
_chemical_formula_sum '[Nd12 Ru4 Cl8]'
_cell_volume [645.5749]
_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
[
  Nd  Nd0  8  0.2018  0.4254  0.4991  1.0
  Nd  Nd1  4  0.2500  0.2500  0.0000  1.0
  Ru  Ru2  4  0.0000  0.4051  0.7500  1.0
  Cl  Cl3  4  0.0000  0.0733  0.7500  1.0
  Cl  Cl4  4  0.0000  0.2329  0.2500  1.0
]