# generated using pymatgen
data_ScFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93101706
_cell_length_b   4.93101706
_cell_length_c   16.07173025
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFe2
_chemical_formula_sum   'Sc8 Fe16'
_cell_volume   338.42799142
_cell_formula_units_Z   8
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
  Sc  Sc0  1  0.00000000  0.00000000  0.40617900  1
  Sc  Sc1  1  0.00000000  0.00000000  0.59382100  1
  Sc  Sc2  1  0.00000000  0.00000000  0.90617900  1
  Sc  Sc3  1  0.00000000  0.00000000  0.09382100  1
  Sc  Sc4  1  0.33333300  0.66666700  0.65628400  1
  Sc  Sc5  1  0.66666700  0.33333300  0.34371600  1
  Sc  Sc6  1  0.66666700  0.33333300  0.15628400  1
  Sc  Sc7  1  0.33333300  0.66666700  0.84371600  1
  Fe  Fe8  1  0.33333300  0.66666700  0.37572100  1
  Fe  Fe9  1  0.66666700  0.33333300  0.62427900  1
  Fe  Fe10  1  0.66666700  0.33333300  0.87572100  1
  Fe  Fe11  1  0.33333300  0.66666700  0.12427900  1
  Fe  Fe12  1  0.50000000  0.50000000  0.50000000  1
  Fe  Fe13  1  0.50000000  0.00000000  0.50000000  1
  Fe  Fe14  1  0.00000000  0.50000000  0.50000000  1
  Fe  Fe15  1  0.50000000  0.50000000  0.00000000  1
  Fe  Fe16  1  0.50000000  0.00000000  0.00000000  1
  Fe  Fe17  1  0.00000000  0.50000000  0.00000000  1
  Fe  Fe18  1  0.16548400  0.83451600  0.25000000  1
  Fe  Fe19  1  0.16548400  0.33096700  0.25000000  1
  Fe  Fe20  1  0.66903300  0.83451600  0.25000000  1
  Fe  Fe21  1  0.83451600  0.16548400  0.75000000  1
  Fe  Fe22  1  0.83451600  0.66903300  0.75000000  1
  Fe  Fe23  1  0.33096700  0.16548400  0.75000000  1
