data_[Nb2Cu4B8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2049]
_cell_length_b [4.2049]
_cell_length_c [10.6442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Nb(CuB2)2]
_chemical_formula_sum '[Nb2 Cu4 B8]'
_cell_volume [188.2012]
_cell_formula_units_Z [2]
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
[
  Nb  Nb0  2  0.0000  0.0000  0.0000  1
  Cu  Cu1  4  0.0000  0.0000  0.3900  1
  B  B2  4  0.0000  0.0000  0.2052  1
  B  B3  4  0.0000  0.5000  0.0000  1
]