data_[Nd4Co4B16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Co  1.8800  1.3500  0.7683
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.3903]
_cell_length_b [9.4749]
_cell_length_c [3.4846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [NdCoB4]
_chemical_formula_sum '[Nd4 Co4 B16]'
_cell_volume [244.0039]
_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  0.3007  0.0000  1
  Co  Co1  4  0.1771  0.0000  0.0000  1
  B  B2  8  0.2205  0.1526  0.5000  1
  B  B3  4  0.0000  0.0885  0.5000  1
  B  B4  4  0.1344  0.5000  0.5000  1
]