# generated using pymatgen
data_Fe3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77900000
_cell_length_b   6.81300000
_cell_length_c   4.65300000
_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   183.19943753
_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  0.31748000  0.04906000  0.64694000  1
  Fe  Fe1  1  0.68252000  0.95094000  0.35306000  1
  Fe  Fe2  1  0.18252000  0.95094000  0.14694000  1
  Fe  Fe3  1  0.81748000  0.04906000  0.85306000  1
  Fe  Fe4  1  0.68252000  0.54906000  0.35306000  1
  Fe  Fe5  1  0.31748000  0.45094000  0.64694000  1
  Fe  Fe6  1  0.81748000  0.45094000  0.85306000  1
  Fe  Fe7  1  0.18252000  0.54906000  0.14694000  1
  Fe  Fe8  1  0.99160000  0.25000000  0.40056000  1
  Fe  Fe9  1  0.00840000  0.75000000  0.59944000  1
  Fe  Fe10  1  0.50840000  0.75000000  0.90056000  1
  Fe  Fe11  1  0.49160000  0.25000000  0.09944000  1
  B  B12  1  0.61159000  0.25000000  0.56657000  1
  B  B13  1  0.38841000  0.75000000  0.43343000  1
  B  B14  1  0.88841000  0.75000000  0.06657000  1
  B  B15  1  0.11159000  0.25000000  0.93343000  1
