# generated using pymatgen data_Ti17CuP12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43781323 _cell_length_b 9.41592705 _cell_length_c 55.82141816 _cell_angle_alpha 89.84057532 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti17CuP12 _chemical_formula_sum 'Ti68 Cu4 P48' _cell_volume 1806.94339544 _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 Ti Ti0 1 0.50000000 0.85542768 0.02926267 1.0 Ti Ti1 1 0.50000000 0.85315249 0.36331532 1.0 Ti Ti2 1 0.50000000 0.85312768 0.69663754 1.0 Ti Ti3 1 0.50000000 0.14687232 0.30336246 1.0 Ti Ti4 1 0.50000000 0.14684751 0.63668468 1.0 Ti Ti5 1 0.50000000 0.14457232 0.97073733 1.0 Ti Ti6 1 0.50000000 0.64427017 0.19590853 1.0 Ti Ti7 1 0.50000000 0.64431013 0.52924658 1.0 Ti Ti8 1 0.50000000 0.64489213 0.86264173 1.0 Ti Ti9 1 0.50000000 0.35510787 0.13735827 1.0 Ti Ti10 1 0.50000000 0.35568987 0.47075342 1.0 Ti Ti11 1 0.50000000 0.35572983 0.80409147 1.0 Ti Ti12 1 0.00000000 0.60249300 0.04801500 1.0 Ti Ti13 1 -0.00000000 0.60230751 0.38152158 1.0 Ti Ti14 1 -0.00000000 0.60228928 0.71485546 1.0 Ti Ti15 1 0.00000000 0.39771072 0.28514454 1.0 Ti Ti16 1 0.00000000 0.39769249 0.61847842 1.0 Ti Ti17 1 0.00000000 0.39750700 0.95198500 1.0 Ti Ti18 1 0.00000000 0.89727440 0.21459691 1.0 Ti Ti19 1 -0.00000000 0.89702488 0.54796233 1.0 Ti Ti20 1 0.00000000 0.89734464 0.88129256 1.0 Ti Ti21 1 -0.00000000 0.10265536 0.11870744 1.0 Ti Ti22 1 -0.00000000 0.10297512 0.45203767 1.0 Ti Ti23 1 -0.00000000 0.10272560 0.78540309 1.0 Ti Ti24 1 -0.00000000 0.72716132 0.26702010 1.0 Ti Ti25 1 -0.00000000 0.72712166 0.60036024 1.0 Ti Ti26 1 0.00000000 0.72955446 0.93413813 1.0 Ti Ti27 1 0.00000000 0.27044554 0.06586187 1.0 Ti Ti28 1 -0.00000000 0.27287834 0.39963976 1.0 Ti Ti29 1 -0.00000000 0.27283868 0.73297990 1.0 Ti Ti30 1 0.00000000 0.77100925 0.10076158 1.0 Ti Ti31 1 0.00000000 0.77065962 0.43424033 1.0 Ti Ti32 1 0.00000000 0.77064426 0.76758687 1.0 Ti Ti33 1 -0.00000000 0.22935574 0.23241313 1.0 Ti Ti34 1 -0.00000000 0.22934038 0.56575967 1.0 Ti Ti35 1 0.00000000 0.22899075 0.89923842 1.0 Ti Ti36 1 0.50000000 0.99965972 0.16670674 1.0 Ti Ti37 1 0.50000000 -0.00000000 0.50000000 1.0 Ti Ti38 1 0.50000000 0.00034028 0.83329326 1.0 Ti Ti39 1 0.50000000 0.50000000 -0.00000000 1.0 Ti Ti40 1 0.50000000 0.49993830 0.33332894 1.0 Ti Ti41 1 0.50000000 0.50006170 0.66667106 1.0 Ti Ti42 1 0.50000000 0.00907719 0.07646590 1.0 Ti Ti43 1 0.50000000 0.00945705 0.41044870 1.0 Ti Ti44 1 0.50000000 0.00943104 0.74377482 1.0 Ti Ti45 1 0.50000000 0.99056896 0.25622518 1.0 Ti Ti46 1 0.50000000 0.99054295 0.58955130 1.0 Ti Ti47 1 0.50000000 0.99092281 0.92353410 1.0 Ti Ti48 1 0.50000000 0.49061332 0.24306675 1.0 Ti Ti49 1 0.50000000 0.49056118 0.57641074 1.0 Ti Ti50 1 0.50000000 0.49120215 0.90980134 1.0 Ti Ti51 1 0.50000000 0.50879785 0.09019866 1.0 Ti Ti52 1 0.50000000 0.50943882 0.42358926 1.0 Ti Ti53 1 0.50000000 0.50938668 0.75693325 1.0 Ti Ti54 1 -0.00000000 0.99991850 0.33333330 1.0 Ti Ti55 1 -0.00000000 0.00008150 0.66666670 1.0 Ti Ti56 1 0.50000000 0.80931962 0.30920202 1.0 Ti Ti57 1 0.50000000 0.80931875 0.64254831 1.0 Ti Ti58 1 0.50000000 0.81170532 0.97717044 1.0 Ti Ti59 1 0.50000000 0.18829468 0.02282956 1.0 Ti Ti60 1 0.50000000 0.19068125 0.35745169 1.0 Ti Ti61 1 0.50000000 0.19068038 0.69079798 1.0 Ti Ti62 1 0.50000000 0.68813562 0.14387132 1.0 Ti Ti63 1 0.50000000 0.68834850 0.47727522 1.0 Ti Ti64 1 0.50000000 0.68796510 0.81059728 1.0 Ti Ti65 1 0.50000000 0.31203490 0.18940272 1.0 Ti Ti66 1 0.50000000 0.31165150 0.52272478 1.0 Ti Ti67 1 0.50000000 0.31186438 0.85612868 1.0 Cu Cu68 1 -0.00000000 0.49999159 0.16663390 1.0 Cu Cu69 1 -0.00000000 0.50000000 0.50000000 1.0 Cu Cu70 1 0.00000000 0.50000841 0.83336610 1.0 Cu Cu71 1 0.00000000 -0.00000000 -0.00000000 1.0 P P72 1 0.50000000 0.74764513 0.06894164 1.0 P P73 1 0.50000000 0.74697422 0.40263309 1.0 P P74 1 0.50000000 0.74695857 0.73596837 1.0 P P75 1 0.50000000 0.25304143 0.26403163 1.0 P P76 1 0.50000000 0.25302578 0.59736691 1.0 P P77 1 0.50000000 0.25235487 0.93105836 1.0 P P78 1 0.50000000 0.75163227 0.23543083 1.0 P P79 1 0.50000000 0.75151088 0.56878044 1.0 P P80 1 0.50000000 0.75224301 0.90229974 1.0 P P81 1 0.50000000 0.24775699 0.09770026 1.0 P P82 1 0.50000000 0.24848912 0.43121956 1.0 P P83 1 0.50000000 0.24836773 0.76456917 1.0 P P84 1 0.00000000 0.70705208 0.00649242 1.0 P P85 1 -0.00000000 0.71225576 0.33990496 1.0 P P86 1 -0.00000000 0.71226227 0.67324680 1.0 P P87 1 0.00000000 0.28773773 0.32675320 1.0 P P88 1 0.00000000 0.28774424 0.66009504 1.0 P P89 1 -0.00000000 0.29294792 0.99350758 1.0 P P90 1 -0.00000000 0.79303608 0.17314037 1.0 P P91 1 0.00000000 0.79278654 0.50653497 1.0 P P92 1 0.00000000 0.79291195 0.83980441 1.0 P P93 1 -0.00000000 0.20708805 0.16019559 1.0 P P94 1 0.00000000 0.20721346 0.49346503 1.0 P P95 1 -0.00000000 0.20696392 0.82685963 1.0 P P96 1 0.50000000 0.58225461 0.28895460 1.0 P P97 1 0.50000000 0.58230189 0.62227586 1.0 P P98 1 0.50000000 0.58408638 0.95598626 1.0 P P99 1 0.50000000 0.41591362 0.04401374 1.0 P P100 1 0.50000000 0.41769811 0.37772414 1.0 P P101 1 0.50000000 0.41774539 0.71104540 1.0 P P102 1 0.50000000 0.91594236 0.12260650 1.0 P P103 1 0.50000000 0.91590925 0.45604296 1.0 P P104 1 0.50000000 0.91577057 0.78940127 1.0 P P105 1 0.50000000 0.08422943 0.21059873 1.0 P P106 1 0.50000000 0.08409075 0.54395704 1.0 P P107 1 0.50000000 0.08405764 0.87739350 1.0 P P108 1 -0.00000000 0.96109855 0.28857609 1.0 P P109 1 0.00000000 0.96108747 0.62192231 1.0 P P110 1 -0.00000000 0.96071427 0.95605549 1.0 P P111 1 -0.00000000 0.03928573 0.04394451 1.0 P P112 1 -0.00000000 0.03891253 0.37807769 1.0 P P113 1 0.00000000 0.03890145 0.71142391 1.0 P P114 1 0.00000000 0.53947388 0.12278481 1.0 P P115 1 -0.00000000 0.53925504 0.45613354 1.0 P P116 1 -0.00000000 0.53919993 0.78944088 1.0 P P117 1 0.00000000 0.46080007 0.21055912 1.0 P P118 1 0.00000000 0.46074496 0.54386646 1.0 P P119 1 0.00000000 0.46052612 0.87721519 1.0