data_[Nd4Ni4B20O40]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5823]
_cell_length_b [7.5507]
_cell_length_c [12.3661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.1117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdNi(BO2)5]
_chemical_formula_sum '[Nd4 Ni4 B20 O40]'
_cell_volume [612.8730]
_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  0.4435  0.1807  0.7654  1
  Ni  Ni1  4  0.0267  0.5884  0.1277  1
  B  B2  4  0.0175  0.1881  0.0862  1
  B  B3  4  0.1522  0.5784  0.7392  1
  B  B4  4  0.2252  0.0353  0.9460  1
  B  B5  4  0.3427  0.5973  1.0000  1
  B  B6  4  0.4103  0.6753  0.3915  1
  O  O7  4  0.0507  0.1550  0.8668  1
  O  O8  4  0.0714  0.1495  0.5685  1
  O  O9  4  0.1762  0.6251  0.4912  1
  O  O10  4  0.1802  0.5354  0.8691  1
  O  O11  4  0.1804  0.0890  0.1942  1
  O  O12  4  0.2676  0.5245  0.3514  1
  O  O13  4  0.2984  0.7113  0.7645  1
  O  O14  4  0.3809  0.5488  0.1193  1
  O  O15  4  0.4078  0.1080  0.0832  1
  O  O16  4  0.4733  0.7223  0.0131  1
]