# generated using pymatgen
data_Fe5NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61300000
_cell_length_b   3.61300000
_cell_length_c   10.99900000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5NiB
_chemical_formula_sum   'Fe10 Ni2 B2'
_cell_volume   143.57840523
_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
  Fe  Fe0  1  0.00000000  0.00000000  0.00000000  1
  Fe  Fe1  1  0.50000000  0.50000000  0.00000000  1
  Fe  Fe2  1  0.00000000  0.50000000  0.50000000  1
  Fe  Fe3  1  0.50000000  0.50000000  0.66018000  1
  Fe  Fe4  1  0.00000000  0.50000000  0.14969000  1
  Fe  Fe5  1  0.50000000  0.00000000  0.50000000  1
  Fe  Fe6  1  0.50000000  0.50000000  0.33982000  1
  Fe  Fe7  1  0.00000000  0.50000000  0.85031000  1
  Fe  Fe8  1  0.50000000  0.00000000  0.85031000  1
  Fe  Fe9  1  0.50000000  0.00000000  0.14969000  1
  Ni  Ni10  1  0.00000000  0.00000000  0.63603000  1
  Ni  Ni11  1  0.00000000  0.00000000  0.36397000  1
  B  B12  1  0.00000000  0.00000000  0.80280000  1
  B  B13  1  0.00000000  0.00000000  0.19720000  1
