# generated using pymatgen
data_Fe46(BC3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42904208
_cell_length_b   7.43477795
_cell_length_c   12.86485672
_cell_angle_alpha   73.44233963
_cell_angle_beta   73.37199088
_cell_angle_gamma   60.04766676
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe46(BC3)3
_chemical_formula_sum   'Fe46 B3 C9'
_cell_volume   581.21361557
_cell_formula_units_Z   1
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  0.00150600  0.65561600  0.00235300  1
  Fe  Fe1  1  0.04420200  0.57072900  0.81031300  1
  Fe  Fe2  1  0.07231500  0.54318100  0.30710700  1
  Fe  Fe3  1  0.07592000  0.07689900  0.30693400  1
  Fe  Fe4  1  0.12703000  0.12506300  0.62510100  1
  Fe  Fe5  1  0.15387600  0.49987600  0.49991700  1
  Fe  Fe6  1  0.15895600  0.84415200  0.49795600  1
  Fe  Fe7  1  0.16875300  0.83100900  0.16843300  1
  Fe  Fe8  1  0.16921000  0.16939400  0.83073900  1
  Fe  Fe9  1  0.17448000  0.82916500  0.82922700  1
  Fe  Fe10  1  0.19039300  0.19088900  0.42432100  1
  Fe  Fe11  1  0.30742700  0.30764200  0.07653100  1
  Fe  Fe12  1  0.32861600  0.67556800  0.32828300  1
  Fe  Fe13  1  0.33210700  0.32468200  0.67092400  1
  Fe  Fe14  1  0.33325400  0.67081500  0.67049600  1
  Fe  Fe15  1  0.33758100  0.00036200  0.99984000  1
  Fe  Fe16  1  0.33925600  0.66030200  0.99972200  1
  Fe  Fe17  1  0.37674800  0.37472200  0.87554100  1
  Fe  Fe18  1  0.42331900  0.96094300  0.19157300  1
  Fe  Fe19  1  0.42591900  0.42597500  0.18962500  1
  Fe  Fe20  1  0.46162800  0.92243600  0.69270700  1
  Fe  Fe21  1  0.49007800  0.49989900  0.50011100  1
  Fe  Fe22  1  0.49992100  0.83828700  0.49946700  1
  Fe  Fe23  1  0.50132300  0.15567700  0.50176500  1
  Fe  Fe24  1  0.54345800  0.07247900  0.30749600  1
  Fe  Fe25  1  0.57293200  0.04230300  0.80878700  1
  Fe  Fe26  1  0.57606000  0.57560400  0.80866300  1
  Fe  Fe27  1  0.62493800  0.62546600  0.12580400  1
  Fe  Fe28  1  0.65532400  0.00179300  0.00226900  1
  Fe  Fe29  1  0.66032400  0.33948400  0.99984900  1
  Fe  Fe30  1  0.66861500  0.33064700  0.66939600  1
  Fe  Fe31  1  0.66917400  0.66923700  0.33044100  1
  Fe  Fe32  1  0.67509800  0.32907900  0.32915900  1
  Fe  Fe33  1  0.69009400  0.69031400  0.92587000  1
  Fe  Fe34  1  0.80589900  0.80906900  0.57506300  1
  Fe  Fe35  1  0.82849700  0.17458000  0.82963900  1
  Fe  Fe36  1  0.83005100  0.83035700  0.16934200  1
  Fe  Fe37  1  0.83074100  0.16879000  0.16869500  1
  Fe  Fe38  1  0.83622700  0.50015700  0.49977700  1
  Fe  Fe39  1  0.83768500  0.16167500  0.49993200  1
  Fe  Fe40  1  0.87622300  0.87566300  0.37453100  1
  Fe  Fe41  1  0.92249600  0.45763800  0.69252400  1
  Fe  Fe42  1  0.92520800  0.92969500  0.69062400  1
  Fe  Fe43  1  0.96046900  0.42341300  0.19166400  1
  Fe  Fe44  1  0.99768400  0.99754700  0.99733700  1
  Fe  Fe45  1  0.99986100  0.33758900  0.00020500  1
  B  B46  1  0.08948000  0.63739000  0.63753700  1
  B  B47  1  0.36428600  0.36299600  0.36218200  1
  B  B48  1  0.86330500  0.86308300  0.86376200  1
  C  C49  1  0.13882600  0.13865200  0.13845900  1
  C  C50  1  0.13989400  0.58303900  0.13942400  1
  C  C51  1  0.36202600  0.91863500  0.36040700  1
  C  C52  1  0.41736700  0.86143100  0.86178300  1
  C  C53  1  0.58284600  0.13983300  0.13945400  1
  C  C54  1  0.64035800  0.63886600  0.63847300  1
  C  C55  1  0.64114200  0.08137400  0.63956100  1
  C  C56  1  0.86147400  0.41759800  0.86166000  1
  C  C57  1  0.91812200  0.36124300  0.36124700  1
