# generated using pymatgen
data_Fe7S12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40067626
_cell_length_b   5.40380708
_cell_length_c   37.80893866
_cell_angle_alpha   90.00000000
_cell_angle_beta   92.41511870
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe7S12
_chemical_formula_sum   'Fe28 S48'
_cell_volume   1102.44398305
_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  0.99323300  0.26464200  0.00470700  1
  Fe  Fe1  1  0.98782100  0.28069100  0.57104100  1
  Fe  Fe2  1  0.99348700  0.26246300  0.14730800  1
  Fe  Fe3  1  0.49161800  0.75794000  0.99906300  1
  Fe  Fe4  1  0.53394000  0.74496800  0.71224300  1
  Fe  Fe5  1  0.49556400  0.24356600  0.78467500  1
  Fe  Fe6  1  0.53146100  0.74903000  0.85472600  1
  Fe  Fe7  1  0.52457300  0.25081900  0.92628300  1
  Fe  Fe8  1  0.53398500  0.74476100  0.56944700  1
  Fe  Fe9  1  0.49343600  0.24383300  0.64192900  1
  Fe  Fe10  1  0.49161800  0.24206000  0.49906300  1
  Fe  Fe11  1  0.49343600  0.75616700  0.14192900  1
  Fe  Fe12  1  0.52457300  0.74918100  0.42628300  1
  Fe  Fe13  1  0.53146100  0.25097000  0.35472600  1
  Fe  Fe14  1  0.49556400  0.75643400  0.28467500  1
  Fe  Fe15  1  0.53394000  0.25503200  0.21224300  1
  Fe  Fe16  1  0.53398500  0.25523900  0.06944700  1
  Fe  Fe17  1  0.96559300  0.68466400  0.93058900  1
  Fe  Fe18  1  0.99843700  0.28423400  0.85786800  1
  Fe  Fe19  1  0.99296300  0.73553400  0.79013300  1
  Fe  Fe20  1  0.99348700  0.73753700  0.64730800  1
  Fe  Fe21  1  0.99323300  0.73535800  0.50470700  1
  Fe  Fe22  1  0.98770200  0.28086200  0.71391900  1
  Fe  Fe23  1  0.96559300  0.31533600  0.43058900  1
  Fe  Fe24  1  0.99843700  0.71576600  0.35786800  1
  Fe  Fe25  1  0.98770200  0.71913800  0.21391900  1
  Fe  Fe26  1  0.98782100  0.71930900  0.07104100  1
  Fe  Fe27  1  0.99296300  0.26446600  0.29013300  1
  S  S28  1  0.11774500  0.12230600  0.80219600  1
  S  S29  1  0.11483200  0.12551000  0.65921900  1
  S  S30  1  0.11583100  0.12271800  0.51653500  1
  S  S31  1  0.11774500  0.87769400  0.30219600  1
  S  S32  1  0.11483200  0.87449000  0.15921900  1
  S  S33  1  0.11583100  0.87728200  0.01653500  1
  S  S34  1  0.36030000  0.63162500  0.94433100  1
  S  S35  1  0.38481500  0.62285500  0.80150700  1
  S  S36  1  0.38590500  0.62322400  0.65894700  1
  S  S37  1  0.39302700  0.62384700  0.37316700  1
  S  S38  1  0.38603700  0.62111900  0.51613600  1
  S  S39  1  0.37655400  0.63564200  0.23040600  1
  S  S40  1  0.37654900  0.63545100  0.08759900  1
  S  S41  1  0.37655400  0.36435800  0.73040600  1
  S  S42  1  0.39302700  0.37615300  0.87316700  1
  S  S43  1  0.37654900  0.36454900  0.58759900  1
  S  S44  1  0.36030000  0.36837500  0.44433100  1
  S  S45  1  0.38590500  0.37677600  0.15894700  1
  S  S46  1  0.38481500  0.37714500  0.30150700  1
  S  S47  1  0.38603700  0.37888100  0.01613600  1
  S  S48  1  0.60509000  0.86592700  0.91027500  1
  S  S49  1  0.61121300  0.86518600  0.76803200  1
  S  S50  1  0.62115300  0.86241900  0.33913700  1
  S  S51  1  0.60937500  0.86449400  0.48206300  1
  S  S52  1  0.61033200  0.86566500  0.62530900  1
  S  S53  1  0.61542700  0.86567300  0.19661700  1
  S  S54  1  0.61593300  0.86645600  0.05362500  1
  S  S55  1  0.60937500  0.13550600  0.98206300  1
  S  S56  1  0.62115300  0.13758100  0.83913700  1
  S  S57  1  0.61593300  0.13354400  0.55362500  1
  S  S58  1  0.60509000  0.13407300  0.41027500  1
  S  S59  1  0.61542700  0.13432700  0.69661700  1
  S  S60  1  0.61121300  0.13481400  0.26803200  1
  S  S61  1  0.61033200  0.13433500  0.12530900  1
  S  S62  1  0.90143300  0.31651900  0.91328900  1
  S  S63  1  0.86751700  0.63062800  0.98434600  1
  S  S64  1  0.90100000  0.65084500  0.84322400  1
  S  S65  1  0.87439900  0.36352700  0.76959800  1
  S  S66  1  0.87333100  0.36462200  0.62660300  1
  S  S67  1  0.86751700  0.36937200  0.48434600  1
  S  S68  1  0.90243700  0.65157400  0.55747600  1
  S  S69  1  0.90235200  0.65173000  0.70020100  1
  S  S70  1  0.90100000  0.34915500  0.34322400  1
  S  S71  1  0.90235200  0.34827000  0.20020100  1
  S  S72  1  0.90243700  0.34842600  0.05747600  1
  S  S73  1  0.87439900  0.63647300  0.26959800  1
  S  S74  1  0.87333100  0.63537800  0.12660300  1
  S  S75  1  0.90143300  0.68348100  0.41328900  1
