data_image0 _chemical_formula_structural Nb21S8 _chemical_formula_sum "Nb21 S8" _cell_length_a 3.376709 _cell_length_b 12.078919313552559 _cell_length_c 12.078919313552559 _cell_angle_alpha 91.11949366969233 _cell_angle_beta 98.03494190591398 _cell_angle_gamma 81.96505809408602 _space_group_name_H-M_alt "P 1" _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz '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 Nb1 1.0 0.0 0.0 0.0 1.0000 Nb Nb2 1.0 0.8082632916999999 0.3899902072 0.00651631180000002 1.0000 Nb Nb3 1.0 0.4508780061 0.1845141404 0.086272847 1.0000 Nb Nb4 1.0 0.6353935636 0.9137279807 0.18451473159999998 1.0000 Nb Nb5 1.0 0.3842368442000001 0.4305087547 0.198985177 1.0000 Nb Nb6 1.0 0.2781460298999999 0.701853844 0.2581487006 1.0000 Nb Nb7 1.0 0.01999885189999998 0.25814870059999995 0.29814639249999997 1.0000 Nb Nb8 1.0 0.9190246629 0.5313407284999999 0.36938950989999997 1.0000 Nb Nb9 1.0 0.1982517193 0.9934839246999999 0.3899902072 1.0000 Nb Nb10 1.0 0.8147470889 0.8010150594999998 0.43050875469999994 1.0000 Nb Nb11 1.0 0.5496336810999999 0.3693895099 0.468659508 1.0000 Nb Nb12 1.0 0.4503636536000001 0.6306101353999999 0.5313401372999998 1.0000 Nb Nb13 1.0 0.18525320730000006 0.19898458569999983 0.5694908904999999 1.0000 Nb Nb14 1.0 0.8017456153999999 0.006515720599999938 0.6100094380999999 1.0000 Nb Nb15 1.0 0.08097563330000002 0.4686589167999999 0.6306101353999999 1.0000 Nb Nb16 1.0 0.9800014443 0.7418515359000001 0.701853844 1.0000 Nb Nb17 1.0 0.7218513048 0.2981458013 0.7418509447 1.0000 Nb Nb18 1.0 0.6157604905000001 0.5694914816999999 0.8010150594999998 1.0000 Nb Nb19 1.0 0.3646067325 0.086272847 0.8154860961 1.0000 Nb Nb20 1.0 0.5491193286 0.8154860961 0.9137273895 1.0000 Nb Nb21 1.0 0.19173700450000003 0.6100100292999999 0.9934839246999999 1.0000 S S1 1.0 0.13736657540000005 0.7985881442999999 0.07332417509999994 1.0000 S S2 1.0 0.7871044863 0.5772274589 0.15143596529999998 1.0000 S S3 1.0 0.0640433863 0.0733247663 0.201411501 1.0000 S S4 1.0 0.6356671137 0.15143596529999998 0.4227727776 1.0000 S S5 1.0 0.36433022100000007 0.8485636799999999 0.5772268676999999 1.0000 S S6 1.0 0.9359569098 0.9266748789999999 0.7985881443 1.0000 S S7 1.0 0.2128958099 0.4227727776000001 0.8485642712000001 1.0000 S S8 1.0 0.8626307593 0.2014115009999999 0.9266754701999999 1.0000