data_[Nd12C6S4Br2]
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 [17.6316]
_cell_length_b [3.8804]
_cell_length_c [8.1579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2457]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6C3S2Br]
_chemical_formula_sum '[Nd12 C6 S4 Br2]'
_cell_volume [533.0562]
_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  0.0107  0.0000  0.7158  1
  Nd  Nd1  4  0.1611  0.5000  0.6000  1
  Nd  Nd2  4  0.1795  0.5000  0.0642  1
  C  C3  4  0.1676  0.0000  0.8317  1
  C  C4  2  0.0000  0.5000  0.5000  1
  S  S5  4  0.1641  0.0000  0.3278  1
  Br  Br6  2  0.0000  0.5000  0.0000  1
]