data_[Nd12Ru4Br8]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.1122]
_cell_length_b [12.7351]
_cell_length_c [7.1116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7797]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd3RuBr2]
_chemical_formula_sum '[Nd12 Ru4 Br8]'
_cell_volume [691.3533]
_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  0.1910  0.4291  0.0007  1.0
  Nd  Nd1  4  0.2500  0.2500  0.5000  1.0
  Ru  Ru2  4  0.0000  0.4047  0.2500  1.0
  Br  Br3  4  0.0000  0.0746  0.2500  1.0
  Br  Br4  4  0.0000  0.2291  0.7500  1.0
]