# generated using pymatgen data_Fe4Cu2S7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12039500 _cell_length_b 8.27593600 _cell_length_c 11.70760900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe4Cu2S7 _chemical_formula_sum 'Fe8 Cu4 S14' _cell_volume 496.12235683 _cell_formula_units_Z 2 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 0.00040500 0.34693800 0.27240100 1.0 Fe Fe1 1 0.50040500 0.65306200 0.72759900 1.0 Fe Fe2 1 0.99959500 0.34693800 0.72759900 1.0 Fe Fe3 1 0.49959500 0.65306200 0.27240100 1.0 Fe Fe4 1 0.99959500 0.65306200 0.72759900 1.0 Fe Fe5 1 0.49959500 0.34693800 0.27240100 1.0 Fe Fe6 1 0.00040500 0.65306200 0.27240100 1.0 Fe Fe7 1 0.50040500 0.34693800 0.72759900 1.0 Cu Cu8 1 0.98924400 0.00000000 0.22744200 1.0 Cu Cu9 1 0.48924400 0.00000000 0.77255800 1.0 Cu Cu10 1 0.01075600 0.00000000 0.77255800 1.0 Cu Cu11 1 0.51075600 0.00000000 0.22744200 1.0 S S12 1 0.25000000 0.21470500 0.16197300 1.0 S S13 1 0.75000000 0.78529500 0.83802700 1.0 S S14 1 0.75000000 0.21470500 0.83802700 1.0 S S15 1 0.25000000 0.78529500 0.16197300 1.0 S S16 1 0.25000000 0.50000000 0.83222000 1.0 S S17 1 0.75000000 0.50000000 0.16778000 1.0 S S18 1 0.25000000 0.00000000 0.94523800 1.0 S S19 1 0.75000000 0.00000000 0.05476200 1.0 S S20 1 0.25000000 0.19128000 0.63397600 1.0 S S21 1 0.75000000 0.80872000 0.36602400 1.0 S S22 1 0.75000000 0.19128000 0.36602400 1.0 S S23 1 0.25000000 0.80872000 0.63397600 1.0 S S24 1 0.25000000 0.50000000 0.37854600 1.0 S S25 1 0.75000000 0.50000000 0.62145400 1.0