data_[Nd12Ru4S2Br6]
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
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1873]
_cell_length_b [12.4480]
_cell_length_c [8.0710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1325]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6Ru2SBr3]
_chemical_formula_sum '[Nd12 Ru4 S2 Br6]'
_cell_volume [690.0545]
_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  8  0.2392  0.1735  0.1975  1.0
  Nd  Nd1  4  0.2180  0.5000  0.1974  1.0
  Ru  Ru2  4  0.0000  0.3332  0.0000  1.0
  S  S3  2  0.0000  0.0000  0.0000  1.0
  Br  Br4  4  0.0000  0.1651  0.5000  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]