data_[Nd4B8C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  B  2.0400  0.8500  0.4100
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.3476]
_cell_length_b [17.8020]
_cell_length_c [3.0499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NdB2C]
_chemical_formula_sum '[Nd4 B8 C4]'
_cell_volume [181.7555]
_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  4  0.0000  0.3908  0.2500  1
  B  B1  4  0.0000  0.0119  0.2500  1
  B  B2  4  0.0000  0.2499  0.7500  1
  C  C3  4  0.0000  0.2071  0.2500  1
]