# generated using pymatgen
data_Fe3(CuS5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55228370
_cell_length_b   5.56515604
_cell_length_c   27.84838286
_cell_angle_alpha   89.80706737
_cell_angle_beta   89.87065118
_cell_angle_gamma   89.92364553
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3(CuS5)2
_chemical_formula_sum   'Fe12 Cu8 S40'
_cell_volume   860.48841075
_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  0.99856300  0.99080000  0.19899400  1
  Fe  Fe1  1  0.99779200  0.00923500  0.39999100  1
  Fe  Fe2  1  0.50003800  0.99934300  0.70094800  1
  Fe  Fe3  1  0.00249200  0.99467400  0.79933000  1
  Fe  Fe4  1  0.00258500  0.49483400  0.10016700  1
  Fe  Fe5  1  0.50391100  0.49766500  0.00162900  1
  Fe  Fe6  1  0.99762400  0.50771100  0.49919400  1
  Fe  Fe7  1  0.00275400  0.49409100  0.70071600  1
  Fe  Fe8  1  0.49531800  0.99363500  0.09995700  1
  Fe  Fe9  1  0.49838800  0.99995600  0.29947100  1
  Fe  Fe10  1  0.50022100  0.00189400  0.49874600  1
  Fe  Fe11  1  0.50638300  0.00445600  0.90113700  1
  Cu  Cu12  1  0.00161400  0.00714500  0.00181000  1
  Cu  Cu13  1  0.49778100  0.49467500  0.19834300  1
  Cu  Cu14  1  0.50035700  0.50058500  0.59982200  1
  Cu  Cu15  1  0.99853500  0.49999400  0.29940500  1
  Cu  Cu16  1  0.49960200  0.50334000  0.40062600  1
  Cu  Cu17  1  0.49816900  0.50181400  0.79982000  1
  Cu  Cu18  1  0.99784400  0.50699200  0.89997900  1
  Cu  Cu19  1  0.00026400  0.00018800  0.59984200  1
  S  S20  1  0.12036600  0.11825000  0.08088800  1
  S  S21  1  0.38267400  0.09025700  0.17586400  1
  S  S22  1  0.11799300  0.09316200  0.27492700  1
  S  S23  1  0.12478900  0.12043400  0.68106500  1
  S  S24  1  0.37560400  0.09710200  0.37531700  1
  S  S25  1  0.11347700  0.11796400  0.47642300  1
  S  S26  1  0.40056200  0.10134500  0.57517200  1
  S  S27  1  0.38514300  0.09293800  0.77656600  1
  S  S28  1  0.40522800  0.11856600  0.97677100  1
  S  S29  1  0.11996300  0.09463700  0.87602100  1
  S  S30  1  0.61434600  0.38087000  0.07795600  1
  S  S31  1  0.90546400  0.37894700  0.17597000  1
  S  S32  1  0.89539700  0.38055000  0.37945100  1
  S  S33  1  0.59850100  0.37848700  0.27958900  1
  S  S34  1  0.90239100  0.40014600  0.57515100  1
  S  S35  1  0.61645600  0.38395800  0.48047800  1
  S  S36  1  0.91045100  0.38221700  0.77696900  1
  S  S37  1  0.62447800  0.37792500  0.68187200  1
  S  S38  1  0.60107300  0.37814400  0.88020800  1
  S  S39  1  0.87862900  0.40512500  0.98035400  1
  S  S40  1  0.37770400  0.61641200  0.11953000  1
  S  S41  1  0.39819000  0.62114100  0.31939200  1
  S  S42  1  0.11572900  0.59332900  0.02462500  1
  S  S43  1  0.37578500  0.62337700  0.51795000  1
  S  S44  1  0.09968000  0.61897600  0.21946200  1
  S  S45  1  0.38361300  0.61757300  0.71915000  1
  S  S46  1  0.08968700  0.62044900  0.42278100  1
  S  S47  1  0.09793800  0.60050200  0.62452400  1
  S  S48  1  0.40816900  0.61754500  0.92499000  1
  S  S49  1  0.10454900  0.62282400  0.82047100  1
  S  S50  1  0.88213100  0.88111500  0.12271300  1
  S  S51  1  0.59452800  0.87817400  0.02488400  1
  S  S52  1  0.62095300  0.90241700  0.22367200  1
  S  S53  1  0.87887900  0.90683400  0.32403500  1
  S  S54  1  0.87543400  0.88093600  0.51859500  1
  S  S55  1  0.88694500  0.88351000  0.72325100  1
  S  S56  1  0.59963900  0.89983600  0.62449300  1
  S  S57  1  0.61416800  0.90997200  0.42304500  1
  S  S58  1  0.88067100  0.90553500  0.92138200  1
  S  S59  1  0.62238500  0.90549000  0.82411600  1
