# generated using pymatgen
data_Fe3NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76000000
_cell_length_b   3.76000000
_cell_length_c   14.46300000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3NiB
_chemical_formula_sum   'Fe12 Ni4 B4'
_cell_volume   204.47210880
_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
  Fe  Fe0  1  0.00000000  0.00000000  0.76055000  1
  Fe  Fe1  1  0.00000000  0.50000000  0.13162000  1
  Fe  Fe2  1  0.00000000  0.00000000  0.23945000  1
  Fe  Fe3  1  0.50000000  0.50000000  0.26055000  1
  Fe  Fe4  1  0.50000000  0.50000000  0.73945000  1
  Fe  Fe5  1  0.00000000  0.50000000  0.86838000  1
  Fe  Fe6  1  0.50000000  0.00000000  0.86838000  1
  Fe  Fe7  1  0.50000000  0.00000000  0.13162000  1
  Fe  Fe8  1  0.50000000  0.00000000  0.63162000  1
  Fe  Fe9  1  0.50000000  0.00000000  0.36838000  1
  Fe  Fe10  1  0.00000000  0.50000000  0.36838000  1
  Fe  Fe11  1  0.00000000  0.50000000  0.63162000  1
  Ni  Ni12  1  0.00000000  0.00000000  0.00000000  1
  Ni  Ni13  1  0.00000000  0.00000000  0.50000000  1
  Ni  Ni14  1  0.50000000  0.50000000  0.50000000  1
  Ni  Ni15  1  0.50000000  0.50000000  0.00000000  1
  B  B16  1  0.00000000  0.00000000  0.62978000  1
  B  B17  1  0.00000000  0.00000000  0.37022000  1
  B  B18  1  0.50000000  0.50000000  0.12978000  1
  B  B19  1  0.50000000  0.50000000  0.87022000  1
