data_[Nd12C4Br12]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.7904]
_cell_length_b [12.1894]
_cell_length_c [8.0555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd3CBr3]
_chemical_formula_sum '[Nd12 C4 Br12]'
_cell_volume [831.2926]
_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  0.1975  0.3433  0.7732  1
  Nd  Nd1  4  0.0906  0.0000  0.8242  1
  C  C2  4  0.1668  0.0000  0.1306  1
  Br  Br3  4  0.0000  0.1686  0.5000  1
  Br  Br4  4  0.0000  0.2815  0.0000  1
  Br  Br5  4  0.0989  0.5000  0.3369  1
]