data_[Nd2Ni2B2C1N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.7054]
_cell_length_b [3.7054]
_cell_length_c [7.4639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Nd2Ni2B2CN]
_chemical_formula_sum '[Nd2 Ni2 B2 C1 N1]'
_cell_volume [102.4769]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.1780  1
  Nd  Nd1  1  0.5000  0.5000  0.8308  1
  Ni  Ni2  2  0.0000  0.5000  0.4987  1
  B  B3  1  0.0000  0.0000  0.6361  1
  B  B4  1  0.5000  0.5000  0.3571  1
  C  C5  1  0.0000  0.0000  0.8374  1
  N  N6  1  0.5000  0.5000  0.1631  1
]