data_[Nb1Cu1Ni6]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [5.1487]
_cell_length_b [5.1487]
_cell_length_c [4.1177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [NbCuNi6]
_chemical_formula_sum '[Nb1 Cu1 Ni6]'
_cell_volume [94.5351]
_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
[
  Nb  Nb0  1  0.3333  0.6667  0.5000  1
  Cu  Cu1  1  0.0000  0.0000  0.0000  1
  Ni  Ni2  3  0.3330  0.1665  0.5000  1
  Ni  Ni3  3  0.5058  0.0117  0.0000  1
]