# generated using pymatgen
data_Nb5Ni41B12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45812504
_cell_length_b   7.45812504
_cell_length_c   36.56800761
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5Ni41B12
_chemical_formula_sum   'Nb15 Ni123 B36'
_cell_volume   1761.53489590
_cell_formula_units_Z   3
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  0.66666700  0.33333300  0.95818300  1
  Nb  Nb1  1  0.33333300  0.66666700  0.79196600  1
  Nb  Nb2  1  0.00000000  0.00000000  0.87470000  1
  Nb  Nb3  1  0.66666700  0.33333300  0.70848400  1
  Nb  Nb4  1  0.00000000  0.00000000  0.00000000  1
  Nb  Nb5  1  0.33333300  0.66666700  0.29151600  1
  Nb  Nb6  1  0.00000000  0.00000000  0.12530000  1
  Nb  Nb7  1  0.66666700  0.33333300  0.20803400  1
  Nb  Nb8  1  0.33333300  0.66666700  0.04181700  1
  Nb  Nb9  1  0.66666700  0.33333300  0.33333300  1
  Nb  Nb10  1  0.00000000  0.00000000  0.62484900  1
  Nb  Nb11  1  0.66666700  0.33333300  0.45863300  1
  Nb  Nb12  1  0.33333300  0.66666700  0.54136700  1
  Nb  Nb13  1  0.00000000  0.00000000  0.37515100  1
  Nb  Nb14  1  0.33333300  0.66666700  0.66666700  1
  Ni  Ni15  1  0.02664700  0.51332300  0.93582100  1
  Ni  Ni16  1  0.69202100  0.84601000  0.76931700  1
  Ni  Ni17  1  0.48667700  0.97335300  0.93582100  1
  Ni  Ni18  1  0.15399000  0.30797900  0.76931700  1
  Ni  Ni19  1  0.33333300  0.66666700  0.85908600  1
  Ni  Ni20  1  0.00000000  0.00000000  0.69236000  1
  Ni  Ni21  1  0.48667700  0.51332300  0.93582100  1
  Ni  Ni22  1  0.15399000  0.84601000  0.76931700  1
  Ni  Ni23  1  0.64131200  0.82065600  0.89735000  1
  Ni  Ni24  1  0.30668600  0.15334300  0.73084500  1
  Ni  Ni25  1  0.17934400  0.35868800  0.89735000  1
  Ni  Ni26  1  0.84665700  0.69331400  0.73084500  1
  Ni  Ni27  1  0.33333300  0.66666700  0.97430700  1
  Ni  Ni28  1  0.00000000  0.00000000  0.80758000  1
  Ni  Ni29  1  0.17934400  0.82065600  0.89735000  1
  Ni  Ni30  1  0.84665700  0.15334300  0.73084500  1
  Ni  Ni31  1  0.34349000  0.34349000  0.00000000  1
  Ni  Ni32  1  0.00756000  0.67422600  0.83333300  1
  Ni  Ni33  1  0.34349000  0.00000000  0.00000000  1
  Ni  Ni34  1  0.00756000  0.33333300  0.83333300  1
  Ni  Ni35  1  0.23128400  0.11564200  0.94206500  1
  Ni  Ni36  1  0.89219200  0.44609600  0.77723400  1
  Ni  Ni37  1  0.65651000  0.65651000  0.00000000  1
  Ni  Ni38  1  0.32577400  0.99244000  0.83333300  1
  Ni  Ni39  1  0.88435800  0.76871600  0.94206500  1
  Ni  Ni40  1  0.55390400  0.10780800  0.77723400  1
  Ni  Ni41  1  0.00000000  0.65651000  0.00000000  1
  Ni  Ni42  1  0.66666700  0.99244000  0.83333300  1
  Ni  Ni43  1  0.77942900  0.22057100  0.88943300  1
  Ni  Ni44  1  0.44897500  0.55102500  0.72460100  1
  Ni  Ni45  1  0.77942900  0.55885800  0.88943300  1
  Ni  Ni46  1  0.44897500  0.89795100  0.72460100  1
  Ni  Ni47  1  0.44114200  0.22057100  0.88943300  1
  Ni  Ni48  1  0.10204900  0.55102500  0.72460100  1
  Ni  Ni49  1  0.88435800  0.11564200  0.94206500  1
  Ni  Ni50  1  0.55390400  0.44609600  0.77723400  1
  Ni  Ni51  1  0.65651000  0.00000000  0.00000000  1
  Ni  Ni52  1  0.32577400  0.33333300  0.83333300  1
  Ni  Ni53  1  0.66666700  0.67422600  0.83333300  1
  Ni  Ni54  1  0.00000000  0.34349000  0.00000000  1
  Ni  Ni55  1  0.66666700  0.33333300  0.83333300  1
  Ni  Ni56  1  0.69331400  0.84665700  0.26915500  1
  Ni  Ni57  1  0.35868800  0.17934400  0.10265000  1
  Ni  Ni58  1  0.15334300  0.30668600  0.26915500  1
  Ni  Ni59  1  0.82065600  0.64131200  0.10265000  1
  Ni  Ni60  1  0.00000000  0.00000000  0.19242000  1
  Ni  Ni61  1  0.66666700  0.33333300  0.02569300  1
  Ni  Ni62  1  0.15334300  0.84665700  0.26915500  1
  Ni  Ni63  1  0.82065600  0.17934400  0.10265000  1
  Ni  Ni64  1  0.30797900  0.15399000  0.23068300  1
  Ni  Ni65  1  0.97335300  0.48667700  0.06417900  1
  Ni  Ni66  1  0.84601000  0.69202100  0.23068300  1
  Ni  Ni67  1  0.51332300  0.02664700  0.06417900  1
  Ni  Ni68  1  0.00000000  0.00000000  0.30764000  1
  Ni  Ni69  1  0.66666700  0.33333300  0.14091400  1
  Ni  Ni70  1  0.84601000  0.15399000  0.23068300  1
  Ni  Ni71  1  0.51332300  0.48667700  0.06417900  1
  Ni  Ni72  1  0.01015600  0.67682300  0.33333300  1
  Ni  Ni73  1  0.67422600  0.00756000  0.16666700  1
  Ni  Ni74  1  0.01015600  0.33333300  0.33333300  1
  Ni  Ni75  1  0.67422600  0.66666700  0.16666700  1
  Ni  Ni76  1  0.89795100  0.44897500  0.27539900  1
  Ni  Ni77  1  0.55885800  0.77942900  0.11056700  1
  Ni  Ni78  1  0.32317700  0.98984400  0.33333300  1
  Ni  Ni79  1  0.99244000  0.32577400  0.16666700  1
  Ni  Ni80  1  0.55102500  0.10204900  0.27539900  1
  Ni  Ni81  1  0.22057100  0.44114200  0.11056700  1
  Ni  Ni82  1  0.66666700  0.98984400  0.33333300  1
  Ni  Ni83  1  0.33333300  0.32577400  0.16666700  1
  Ni  Ni84  1  0.44609600  0.55390400  0.22276600  1
  Ni  Ni85  1  0.11564200  0.88435800  0.05793500  1
  Ni  Ni86  1  0.44609600  0.89219200  0.22276600  1
  Ni  Ni87  1  0.11564200  0.23128400  0.05793500  1
  Ni  Ni88  1  0.10780800  0.55390400  0.22276600  1
  Ni  Ni89  1  0.76871600  0.88435800  0.05793500  1
  Ni  Ni90  1  0.55102500  0.44897500  0.27539900  1
  Ni  Ni91  1  0.22057100  0.77942900  0.11056700  1
  Ni  Ni92  1  0.32317700  0.33333300  0.33333300  1
  Ni  Ni93  1  0.99244000  0.66666700  0.16666700  1
  Ni  Ni94  1  0.33333300  0.00756000  0.16666700  1
  Ni  Ni95  1  0.66666700  0.67682300  0.33333300  1
  Ni  Ni96  1  0.33333300  0.66666700  0.16666700  1
  Ni  Ni97  1  0.35998000  0.17999000  0.60248800  1
  Ni  Ni98  1  0.02535400  0.51267700  0.43598300  1
  Ni  Ni99  1  0.82001000  0.64002000  0.60248800  1
  Ni  Ni100  1  0.48732300  0.97464600  0.43598300  1
  Ni  Ni101  1  0.66666700  0.33333300  0.52575300  1
  Ni  Ni102  1  0.33333300  0.66666700  0.35902700  1
  Ni  Ni103  1  0.82001000  0.17999000  0.60248800  1
  Ni  Ni104  1  0.48732300  0.51267700  0.43598300  1
  Ni  Ni105  1  0.97464600  0.48732300  0.56401700  1
  Ni  Ni106  1  0.64002000  0.82001000  0.39751200  1
  Ni  Ni107  1  0.51267700  0.02535400  0.56401700  1
  Ni  Ni108  1  0.17999000  0.35998000  0.39751200  1
  Ni  Ni109  1  0.66666700  0.33333300  0.64097300  1
  Ni  Ni110  1  0.33333300  0.66666700  0.47424700  1
  Ni  Ni111  1  0.51267700  0.48732300  0.56401700  1
  Ni  Ni112  1  0.17999000  0.82001000  0.39751200  1
  Ni  Ni113  1  0.67682300  0.01015600  0.66666700  1
  Ni  Ni114  1  0.34089300  0.34089300  0.50000000  1
  Ni  Ni115  1  0.67682300  0.66666700  0.66666700  1
  Ni  Ni116  1  0.34089300  0.00000000  0.50000000  1
  Ni  Ni117  1  0.56461700  0.78230900  0.60873200  1
  Ni  Ni118  1  0.22552500  0.11276200  0.44390000  1
  Ni  Ni119  1  0.98984400  0.32317700  0.66666700  1
  Ni  Ni120  1  0.65910700  0.65910700  0.50000000  1
  Ni  Ni121  1  0.21769100  0.43538300  0.60873200  1
  Ni  Ni122  1  0.88723800  0.77447500  0.44390000  1
  Ni  Ni123  1  0.33333300  0.32317700  0.66666700  1
  Ni  Ni124  1  0.00000000  0.65910700  0.50000000  1
  Ni  Ni125  1  0.11276200  0.88723800  0.55610000  1
  Ni  Ni126  1  0.78230900  0.21769100  0.39126800  1
  Ni  Ni127  1  0.11276200  0.22552500  0.55610000  1
  Ni  Ni128  1  0.78230900  0.56461700  0.39126800  1
  Ni  Ni129  1  0.77447500  0.88723800  0.55610000  1
  Ni  Ni130  1  0.43538300  0.21769100  0.39126800  1
  Ni  Ni131  1  0.21769100  0.78230900  0.60873200  1
  Ni  Ni132  1  0.88723800  0.11276200  0.44390000  1
  Ni  Ni133  1  0.98984400  0.66666700  0.66666700  1
  Ni  Ni134  1  0.65910700  0.00000000  0.50000000  1
  Ni  Ni135  1  0.00000000  0.34089300  0.50000000  1
  Ni  Ni136  1  0.33333300  0.01015600  0.66666700  1
  Ni  Ni137  1  0.00000000  0.00000000  0.50000000  1
  B  B138  1  0.02428600  0.51214300  0.87799900  1
  B  B139  1  0.68876100  0.84438100  0.71117100  1
  B  B140  1  0.17771400  0.82228600  0.95549600  1
  B  B141  1  0.84547600  0.15452400  0.78866700  1
  B  B142  1  0.17771400  0.35542800  0.95549600  1
  B  B143  1  0.84547600  0.69095300  0.78866700  1
  B  B144  1  0.64457200  0.82228600  0.95549600  1
  B  B145  1  0.30904700  0.15452400  0.78866700  1
  B  B146  1  0.48785700  0.97571400  0.87799900  1
  B  B147  1  0.15561900  0.31123900  0.71117100  1
  B  B148  1  0.48785700  0.51214300  0.87799900  1
  B  B149  1  0.15561900  0.84438100  0.71117100  1
  B  B150  1  0.69095300  0.84547600  0.21133300  1
  B  B151  1  0.35542800  0.17771400  0.04450400  1
  B  B152  1  0.84438100  0.15561900  0.28882900  1
  B  B153  1  0.51214300  0.48785700  0.12200100  1
  B  B154  1  0.84438100  0.68876100  0.28882900  1
  B  B155  1  0.51214300  0.02428600  0.12200100  1
  B  B156  1  0.31123900  0.15561900  0.28882900  1
  B  B157  1  0.97571400  0.48785700  0.12200100  1
  B  B158  1  0.15452400  0.30904700  0.21133300  1
  B  B159  1  0.82228600  0.64457200  0.04450400  1
  B  B160  1  0.15452400  0.84547600  0.21133300  1
  B  B161  1  0.82228600  0.17771400  0.04450400  1
  B  B162  1  0.35762000  0.17881000  0.54466600  1
  B  B163  1  0.02209500  0.51104700  0.37783800  1
  B  B164  1  0.51104700  0.48895300  0.62216200  1
  B  B165  1  0.17881000  0.82119000  0.45533400  1
  B  B166  1  0.51104700  0.02209500  0.62216200  1
  B  B167  1  0.17881000  0.35762000  0.45533400  1
  B  B168  1  0.97790500  0.48895300  0.62216200  1
  B  B169  1  0.64238000  0.82119000  0.45533400  1
  B  B170  1  0.82119000  0.64238000  0.54466600  1
  B  B171  1  0.48895300  0.97790500  0.37783800  1
  B  B172  1  0.82119000  0.17881000  0.54466600  1
  B  B173  1  0.48895300  0.51104700  0.37783800  1
