data_[Tb16Ni80B40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.0221]
_cell_length_b [9.4912]
_cell_length_c [17.5917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Tb2(Ni2B)5]
_chemical_formula_sum '[Tb16 Ni80 B40]'
_cell_volume [1506.3988]
_cell_formula_units_Z [8]
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
[
  Tb  Tb0  8  0.1250  0.6419  0.7781  1
  Tb  Tb1  8  0.2187  0.6129  0.9798  1
  Ni  Ni2  8  0.0439  0.0215  0.5964  1
  Ni  Ni3  8  0.0447  0.2180  0.0988  1
  Ni  Ni4  8  0.0789  0.6135  0.5155  1
  Ni  Ni5  8  0.0819  0.1667  0.4689  1
  Ni  Ni6  8  0.0892  0.1470  0.8499  1
  Ni  Ni7  8  0.1216  0.5387  0.2271  1
  Ni  Ni8  8  0.1264  0.1763  0.2371  1
  Ni  Ni9  8  0.1617  0.7188  0.1278  1
  Ni  Ni10  8  0.1769  0.5057  0.6314  1
  Ni  Ni11  8  0.2302  0.6070  0.3651  1
  B  B12  8  0.0238  0.5645  0.3234  1
  B  B13  8  0.0385  0.5192  0.4182  1
  B  B14  8  0.0466  0.1419  0.3445  1
  B  B15  8  0.1671  0.1498  0.6661  1
  B  B16  8  0.2132  0.1483  0.5611  1
]