# generated using pymatgen data_NbCr3(CuS4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.40853941 _cell_length_b 7.00007144 _cell_length_c 11.85890000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.89015744 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCr3(CuS4)2 _chemical_formula_sum 'Nb4 Cr12 Cu8 S32' _cell_volume 946.94446676 _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 Nb Nb0 1 0.08257200 0.88731500 0.67900800 1.0 Nb Nb1 1 0.91742800 0.11268500 0.17900800 1.0 Nb Nb2 1 0.37528600 0.39418600 0.82759800 1.0 Nb Nb3 1 0.62471400 0.60581400 0.32759800 1.0 Cr Cr4 1 0.38654100 0.88628500 0.19321500 1.0 Cr Cr5 1 0.61345900 0.11371500 0.69321500 1.0 Cr Cr6 1 0.12647200 0.37611300 0.33178100 1.0 Cr Cr7 1 0.87352800 0.62388700 0.83178100 1.0 Cr Cr8 1 0.15810100 0.60924800 0.95429000 1.0 Cr Cr9 1 0.84189900 0.39075200 0.45429000 1.0 Cr Cr10 1 0.34989400 0.63310500 0.45833900 1.0 Cr Cr11 1 0.65010600 0.36689500 0.95833900 1.0 Cr Cr12 1 0.14096400 0.11560700 0.97565400 1.0 Cr Cr13 1 0.85903600 0.88439300 0.47565400 1.0 Cr Cr14 1 0.35697600 0.13106100 0.47670800 1.0 Cr Cr15 1 0.64302400 0.86893900 0.97670800 1.0 Cu Cu16 1 0.11652300 0.37367300 0.68473400 1.0 Cu Cu17 1 0.88347700 0.62632700 0.18473400 1.0 Cu Cu18 1 0.40343000 0.37719500 0.18345700 1.0 Cu Cu19 1 0.59657000 0.62280500 0.68345700 1.0 Cu Cu20 1 0.12498900 0.87757200 0.31952900 1.0 Cu Cu21 1 0.87501100 0.12242800 0.81952900 1.0 Cu Cu22 1 0.37159100 0.88635000 0.82124500 1.0 Cu Cu23 1 0.62840900 0.11365000 0.32124500 1.0 S S24 1 0.02420900 0.84944200 0.88378100 1.0 S S25 1 0.97579100 0.15055800 0.38378100 1.0 S S26 1 0.47515500 0.87416200 0.37847100 1.0 S S27 1 0.52484500 0.12583800 0.87847100 1.0 S S28 1 0.03486300 0.38556000 0.14223200 1.0 S S29 1 0.96513700 0.61444000 0.64223200 1.0 S S30 1 0.46726000 0.33754400 0.64254600 1.0 S S31 1 0.53274000 0.66245600 0.14254600 1.0 S S32 1 0.02142600 0.38323300 0.87013900 1.0 S S33 1 0.97857400 0.61676700 0.37013900 1.0 S S34 1 0.47203000 0.38867400 0.38540500 1.0 S S35 1 0.52797000 0.61132600 0.88540500 1.0 S S36 1 0.04446900 0.87500600 0.13745800 1.0 S S37 1 0.95553100 0.12499400 0.63745800 1.0 S S38 1 0.47186400 0.87922000 0.64865700 1.0 S S39 1 0.52813600 0.12078000 0.14865700 1.0 S S40 1 0.21540400 0.88016300 0.52051600 1.0 S S41 1 0.78459600 0.11983700 0.02051600 1.0 S S42 1 0.28584400 0.87362000 0.01186500 1.0 S S43 1 0.71415600 0.12638000 0.51186500 1.0 S S44 1 0.21935200 0.37702800 0.51318300 1.0 S S45 1 0.78064800 0.62297200 0.01318300 1.0 S S46 1 0.28328000 0.36116400 0.01762500 1.0 S S47 1 0.71672000 0.63883600 0.51762500 1.0 S S48 1 0.22490300 0.12230400 0.78977400 1.0 S S49 1 0.77509700 0.87769600 0.28977400 1.0 S S50 1 0.26562600 0.12411500 0.29385500 1.0 S S51 1 0.73437400 0.87588500 0.79385500 1.0 S S52 1 0.24164300 0.63326000 0.77340300 1.0 S S53 1 0.75835700 0.36674000 0.27340300 1.0 S S54 1 0.26456200 0.62266400 0.27953200 1.0 S S55 1 0.73543800 0.37733600 0.77953200 1.0