# generated using pymatgen data_MoCl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.39972368 _cell_length_b 11.69173931 _cell_length_c 12.20110826 _cell_angle_alpha 89.99074569 _cell_angle_beta 109.05866195 _cell_angle_gamma 90.00049712 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoCl5 _chemical_formula_sum 'Mo8 Cl40' _cell_volume 1267.38974948 _cell_formula_units_Z 8 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 Mo Mo0 1 0.30988849 0.37667215 0.79289272 1.0 Mo Mo1 1 0.69005797 0.87672288 0.70709998 1.0 Mo Mo2 1 0.69011151 0.62332785 0.20710728 1.0 Mo Mo3 1 0.30994203 0.12327712 0.29290002 1.0 Mo Mo4 1 0.87989803 0.37261543 0.68414846 1.0 Mo Mo5 1 0.12006677 0.87261530 0.81585338 1.0 Mo Mo6 1 0.12010197 0.62738457 0.31585154 1.0 Mo Mo7 1 0.87993323 0.12738470 0.18414662 1.0 Cl Cl8 1 0.48293196 0.26254113 0.91668258 1.0 Cl Cl9 1 0.51698478 0.76266506 0.58324747 1.0 Cl Cl10 1 0.51706804 0.73745887 0.08331642 1.0 Cl Cl11 1 0.48301522 0.23733494 0.41675253 1.0 Cl Cl12 1 0.47937701 0.49493342 0.75675691 1.0 Cl Cl13 1 0.52062310 0.99502047 0.74323540 1.0 Cl Cl14 1 0.52062299 0.50506658 0.24324309 1.0 Cl Cl15 1 0.47937690 0.00497953 0.25676460 1.0 Cl Cl16 1 0.09352987 0.01138248 0.15812137 1.0 Cl Cl17 1 0.90652632 0.51144087 0.34185657 1.0 Cl Cl18 1 0.90647013 0.98861752 0.84187863 1.0 Cl Cl19 1 0.09347368 0.48855913 0.65814343 1.0 Cl Cl20 1 0.90826040 0.24012405 0.04210601 1.0 Cl Cl21 1 0.09184989 0.74012805 0.45793193 1.0 Cl Cl22 1 0.09173960 0.75987595 0.95789399 1.0 Cl Cl23 1 0.90815011 0.25987195 0.54206807 1.0 Cl Cl24 1 0.90557639 0.01528160 0.34093603 1.0 Cl Cl25 1 0.09443487 0.51532513 0.15904537 1.0 Cl Cl26 1 0.09442361 0.98471840 0.65906397 1.0 Cl Cl27 1 0.90556513 0.48467487 0.84095463 1.0 Cl Cl28 1 0.70718708 0.01185399 0.06266266 1.0 Cl Cl29 1 0.29283904 0.51184016 0.43731735 1.0 Cl Cl30 1 0.29281292 0.98814601 0.93733734 1.0 Cl Cl31 1 0.70716096 0.48815984 0.56268265 1.0 Cl Cl32 1 0.70956098 0.24438820 0.22041078 1.0 Cl Cl33 1 0.29050035 0.74434674 0.27962279 1.0 Cl Cl34 1 0.29043902 0.75561180 0.77958922 1.0 Cl Cl35 1 0.70949965 0.25565326 0.72037721 1.0 Cl Cl36 1 0.09706262 0.24040380 0.31879130 1.0 Cl Cl37 1 0.90301403 0.74045270 0.18132146 1.0 Cl Cl38 1 0.90293738 0.75959620 0.68120870 1.0 Cl Cl39 1 0.09698597 0.25954730 0.81867854 1.0 Cl Cl40 1 0.28646363 0.23662105 0.13785517 1.0 Cl Cl41 1 0.71362312 0.73666584 0.36227264 1.0 Cl Cl42 1 0.71353637 0.76337895 0.86214483 1.0 Cl Cl43 1 0.28637688 0.26333416 0.63772736 1.0 Cl Cl44 1 0.27988628 0.01135432 0.43528901 1.0 Cl Cl45 1 0.72013916 0.51143639 0.06468022 1.0 Cl Cl46 1 0.72011372 0.98864568 0.56471099 1.0 Cl Cl47 1 0.27986084 0.48856361 0.93531978 1.0