# generated using pymatgen
data_NbNiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.30145255
_cell_length_b   13.36629837
_cell_length_c   3.07882645
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNiB
_chemical_formula_sum   'Nb4 Ni4 B4'
_cell_volume   135.86306885
_cell_formula_units_Z   4
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  0.00000000  0.90173800  0.25000000  1
  Nb  Nb1  1  0.50000000  0.59826200  0.75000000  1
  Nb  Nb2  1  0.50000000  0.40173800  0.25000000  1
  Nb  Nb3  1  0.00000000  0.09826200  0.75000000  1
  Ni  Ni4  1  0.50000000  0.79536000  0.75000000  1
  Ni  Ni5  1  0.00000000  0.70464000  0.25000000  1
  Ni  Ni6  1  0.00000000  0.29536000  0.75000000  1
  Ni  Ni7  1  0.50000000  0.20464000  0.25000000  1
  B  B8  1  0.00000000  0.53435700  0.25000000  1
  B  B9  1  0.50000000  0.96564300  0.75000000  1
  B  B10  1  0.50000000  0.03435700  0.25000000  1
  B  B11  1  0.00000000  0.46564300  0.75000000  1
