# generated using pymatgen
data_Fe3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40616887
_cell_length_b   6.66140146
_cell_length_c   4.36349515
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3B
_chemical_formula_sum   'Fe12 B4'
_cell_volume   157.14107250
_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  0.61799000  0.97987100  0.25000000  1
  Fe  Fe1  1  0.64855600  0.67581400  0.55602400  1
  Fe  Fe2  1  0.64855600  0.67581400  0.94397600  1
  Fe  Fe3  1  0.85144400  0.17581400  0.55602400  1
  Fe  Fe4  1  0.85144400  0.17581400  0.94397600  1
  Fe  Fe5  1  0.88201000  0.47987100  0.25000000  1
  Fe  Fe6  1  0.11799000  0.52012900  0.75000000  1
  Fe  Fe7  1  0.14855600  0.82418600  0.05602400  1
  Fe  Fe8  1  0.14855600  0.82418600  0.44397600  1
  Fe  Fe9  1  0.35144400  0.32418600  0.05602400  1
  Fe  Fe10  1  0.35144400  0.32418600  0.44397600  1
  Fe  Fe11  1  0.38201000  0.02012900  0.75000000  1
  B  B12  1  0.57450900  0.38197200  0.75000000  1
  B  B13  1  0.92549100  0.88197200  0.75000000  1
  B  B14  1  0.07450900  0.11802800  0.25000000  1
  B  B15  1  0.42549100  0.61802800  0.25000000  1
