# generated using pymatgen
data_Fe23(BC)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.44783292
_cell_length_b   7.44783292
_cell_length_c   18.23776617
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe23(BC)3
_chemical_formula_sum   'Fe69 B9 C9'
_cell_volume   876.11703699
_cell_formula_units_Z   3
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  0.00264800  0.34209200  0.00105300  1
  Fe  Fe1  1  0.65790800  0.66055600  0.00105300  1
  Fe  Fe2  1  0.33944400  0.99735200  0.00105300  1
  Fe  Fe3  1  0.00264800  0.66055600  0.00105300  1
  Fe  Fe4  1  0.65790800  0.99735200  0.00105300  1
  Fe  Fe5  1  0.33944400  0.34209200  0.00105300  1
  Fe  Fe6  1  0.33598100  0.00875900  0.66772000  1
  Fe  Fe7  1  0.99124100  0.32722300  0.66772000  1
  Fe  Fe8  1  0.67277700  0.66401900  0.66772000  1
  Fe  Fe9  1  0.33598100  0.32722300  0.66772000  1
  Fe  Fe10  1  0.99124100  0.66401900  0.66772000  1
  Fe  Fe11  1  0.67277700  0.00875900  0.66772000  1
  Fe  Fe12  1  0.66931500  0.67542500  0.33438600  1
  Fe  Fe13  1  0.32457500  0.99388900  0.33438600  1
  Fe  Fe14  1  0.00611100  0.33068500  0.33438600  1
  Fe  Fe15  1  0.66931500  0.99388900  0.33438600  1
  Fe  Fe16  1  0.32457500  0.33068500  0.33438600  1
  Fe  Fe17  1  0.00611100  0.67542500  0.33438600  1
  Fe  Fe18  1  0.02264900  0.51132400  0.12671900  1
  Fe  Fe19  1  0.48867600  0.51132500  0.12671900  1
  Fe  Fe20  1  0.48867500  0.97735100  0.12671900  1
  Fe  Fe21  1  0.35598200  0.17799100  0.79338600  1
  Fe  Fe22  1  0.82200900  0.17799200  0.79338600  1
  Fe  Fe23  1  0.82200800  0.64401800  0.79338600  1
  Fe  Fe24  1  0.68931600  0.84465700  0.46005200  1
  Fe  Fe25  1  0.15534300  0.84465800  0.46005200  1
  Fe  Fe26  1  0.15534200  0.31068400  0.46005200  1
  Fe  Fe27  1  0.10372500  0.55186300  0.55146700  1
  Fe  Fe28  1  0.44813700  0.55186200  0.55146700  1
  Fe  Fe29  1  0.44813800  0.89627500  0.55146700  1
  Fe  Fe30  1  0.43705800  0.21853000  0.21813400  1
  Fe  Fe31  1  0.78147000  0.21852900  0.21813400  1
  Fe  Fe32  1  0.78147100  0.56294200  0.21813400  1
  Fe  Fe33  1  0.77039200  0.88519600  0.88480000  1
  Fe  Fe34  1  0.11480400  0.88519500  0.88480000  1
  Fe  Fe35  1  0.11480500  0.22960800  0.88480000  1
  Fe  Fe36  1  0.17523200  0.35046500  0.20489300  1
  Fe  Fe37  1  0.64953500  0.82476700  0.20489300  1
  Fe  Fe38  1  0.17523300  0.82476800  0.20489300  1
  Fe  Fe39  1  0.50856500  0.01713200  0.87156000  1
  Fe  Fe40  1  0.98286800  0.49143400  0.87156000  1
  Fe  Fe41  1  0.50856600  0.49143500  0.87156000  1
  Fe  Fe42  1  0.84189900  0.68379800  0.53822600  1
  Fe  Fe43  1  0.31620200  0.15810000  0.53822600  1
  Fe  Fe44  1  0.84190000  0.15810100  0.53822600  1
  Fe  Fe45  1  0.22103300  0.44206700  0.77875900  1
  Fe  Fe46  1  0.55793300  0.77896600  0.77875900  1
  Fe  Fe47  1  0.22103400  0.77896700  0.77875900  1
  Fe  Fe48  1  0.55436600  0.10873400  0.44542600  1
  Fe  Fe49  1  0.89126600  0.44563300  0.44542600  1
  Fe  Fe50  1  0.55436700  0.44563400  0.44542600  1
  Fe  Fe51  1  0.88770000  0.77540000  0.11209200  1
  Fe  Fe52  1  0.22460000  0.11229900  0.11209200  1
  Fe  Fe53  1  0.88770100  0.11230000  0.11209200  1
  Fe  Fe54  1  0.00000000  0.00000000  0.25083100  1
  Fe  Fe55  1  0.33333300  0.66666700  0.91749800  1
  Fe  Fe56  1  0.66666700  0.33333300  0.58416400  1
  Fe  Fe57  1  0.00000000  0.00000000  0.38414400  1
  Fe  Fe58  1  0.33333300  0.66666700  0.05081100  1
  Fe  Fe59  1  0.66666700  0.33333300  0.71747700  1
  Fe  Fe60  1  0.00000000  0.00000000  0.61955400  1
  Fe  Fe61  1  0.33333300  0.66666700  0.28622100  1
  Fe  Fe62  1  0.66666700  0.33333300  0.95288700  1
  Fe  Fe63  1  0.00000000  0.00000000  0.75107100  1
  Fe  Fe64  1  0.33333300  0.66666700  0.41773800  1
  Fe  Fe65  1  0.66666700  0.33333300  0.08440400  1
  Fe  Fe66  1  0.00000000  0.00000000  0.99591000  1
  Fe  Fe67  1  0.33333300  0.66666700  0.66257700  1
  Fe  Fe68  1  0.66666700  0.33333300  0.32924300  1
  B  B69  1  0.03441600  0.51720800  0.24208100  1
  B  B70  1  0.48279200  0.51720800  0.24208100  1
  B  B71  1  0.48279200  0.96558400  0.24208100  1
  B  B72  1  0.36774900  0.18387500  0.90874800  1
  B  B73  1  0.81612500  0.18387500  0.90874800  1
  B  B74  1  0.81612500  0.63225100  0.90874800  1
  B  B75  1  0.70108300  0.85054100  0.57541400  1
  B  B76  1  0.14945900  0.85054100  0.57541400  1
  B  B77  1  0.14945900  0.29891700  0.57541400  1
  C  C78  1  0.18530600  0.37061200  0.09347100  1
  C  C79  1  0.62938800  0.81469400  0.09347100  1
  C  C80  1  0.18530600  0.81469400  0.09347100  1
  C  C81  1  0.51863900  0.03727900  0.76013800  1
  C  C82  1  0.96272100  0.48136100  0.76013800  1
  C  C83  1  0.51863900  0.48136100  0.76013800  1
  C  C84  1  0.85197300  0.70394500  0.42680400  1
  C  C85  1  0.29605500  0.14802700  0.42680400  1
  C  C86  1  0.85197300  0.14802700  0.42680400  1
