data_[Nb26Co80Si62]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Co  1.8800  1.3500  0.7683
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [17.1533]
_cell_length_b [17.1533]
_cell_length_c [7.8736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Nb13Co40Si31]
_chemical_formula_sum '[Nb26 Co80 Si62]'
_cell_volume [2006.3256]
_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  12  0.0000  0.2727  0.2979  1
  Nb  Nb1  6  0.1540  0.5770  0.5000  1
  Nb  Nb2  6  0.2439  0.7561  0.0000  1
  Nb  Nb3  2  0.0000  0.0000  0.1996  1
  Co  Co4  24  0.1029  0.4451  0.2288  1
  Co  Co5  12  0.0855  0.3210  0.0000  1
  Co  Co6  12  0.0888  0.1775  0.2433  1
  Co  Co7  12  0.2616  0.5233  0.3426  1
  Co  Co8  6  0.0000  0.4185  0.5000  1
  Co  Co9  6  0.0890  0.5445  0.0000  1
  Co  Co10  6  0.1418  0.8582  0.5000  1
  Co  Co11  2  0.3333  0.6667  0.0000  1
  Si  Si12  12  0.1285  0.4107  0.5000  1
  Si  Si13  12  0.1788  0.3575  0.2353  1
  Si  Si14  12  0.2099  0.6049  0.1815  1
  Si  Si15  6  0.0000  0.1453  0.5000  1
  Si  Si16  6  0.0000  0.1612  0.0000  1
  Si  Si17  6  0.0000  0.3877  0.0000  1
  Si  Si18  6  0.0000  0.5000  0.2609  1
  Si  Si19  2  0.3333  0.6667  0.5000  1
]