data_[Nd12C4S6Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  C  2.5500  0.7000  0.3000
  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 [17.4722]
_cell_length_b [3.9413]
_cell_length_c [8.2383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6C2S3Br]
_chemical_formula_sum '[Nd12 C4 S6 Br2]'
_cell_volume [554.6975]
_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  4  0.0206  0.0000  0.2826  1.0
  Nd  Nd1  4  0.1747  0.5000  0.5671  1.0
  Nd  Nd2  4  0.1782  0.5000  0.1288  1.0
  C  C3  4  0.1693  0.0000  0.3343  1.0
  S  S4  4  0.1586  0.0000  0.8378  1.0
  S  S5  2  0.0000  0.5000  0.5000  1.0
  Br  Br6  2  0.0000  0.5000  0.0000  1.0
]