# generated using pymatgen data_Zr6Cu23S _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.32203449 _cell_length_b 8.32203346 _cell_length_c 8.32203343 _cell_angle_alpha 60.00000010 _cell_angle_beta 60.00000419 _cell_angle_gamma 59.99999871 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6Cu23S _chemical_formula_sum 'Zr6 Cu23 S1' _cell_volume 407.54299892 _cell_formula_units_Z 1 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 Zr Zr0 1 0.71656476 0.28343524 0.28343524 1.0 Zr Zr1 1 0.28343524 0.71656476 0.71656476 1.0 Zr Zr2 1 0.28343524 0.71656476 0.28343524 1.0 Zr Zr3 1 0.71656476 0.28343524 0.71656476 1.0 Zr Zr4 1 0.28343524 0.28343524 0.71656476 1.0 Zr Zr5 1 0.71656476 0.71656476 0.28343524 1.0 Cu Cu6 1 0.12119677 0.12119677 0.12119677 1.0 Cu Cu7 1 0.87880323 0.87880323 0.87880323 1.0 Cu Cu8 1 0.12119677 0.12119677 0.63641069 1.0 Cu Cu9 1 0.12119677 0.63641069 0.12119677 1.0 Cu Cu10 1 0.87880323 0.87880323 0.36358931 1.0 Cu Cu11 1 0.87880323 0.36358931 0.87880323 1.0 Cu Cu12 1 0.63641069 0.12119677 0.12119677 1.0 Cu Cu13 1 0.36358931 0.87880323 0.87880323 1.0 Cu Cu14 1 0.50000000 0.00000000 0.00000000 1.0 Cu Cu15 1 0.00000000 0.50000000 0.50000000 1.0 Cu Cu16 1 0.00000000 0.50000000 0.00000000 1.0 Cu Cu17 1 0.50000000 0.00000000 0.50000000 1.0 Cu Cu18 1 0.00000000 0.00000000 0.50000000 1.0 Cu Cu19 1 0.50000000 0.50000000 0.00000000 1.0 Cu Cu20 1 0.32885818 0.32885818 0.32885818 1.0 Cu Cu21 1 0.67114182 0.67114182 0.67114182 1.0 Cu Cu22 1 0.32885818 0.32885818 0.01342545 1.0 Cu Cu23 1 0.32885818 0.01342545 0.32885818 1.0 Cu Cu24 1 0.67114182 0.67114182 0.98657455 1.0 Cu Cu25 1 0.67114182 0.98657455 0.67114182 1.0 Cu Cu26 1 0.01342545 0.32885818 0.32885818 1.0 Cu Cu27 1 0.98657455 0.67114182 0.67114182 1.0 Cu Cu28 1 0.00000000 0.00000000 0.00000000 1.0 S S29 1 0.50000000 0.50000000 0.50000000 1.0