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data_LiP2H13(C2O)6
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 5.37216397
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_cell_length_b 8.50103154
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_cell_length_c 15.17978551
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_cell_angle_alpha 79.87751376
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_cell_angle_beta 90.09237096
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_cell_angle_gamma 89.54078286
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural LiP2H13(C2O)6
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_chemical_formula_sum 'Li2 P4 H26 C24 O12'
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_cell_volume 682.42865806
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_cell_formula_units_Z 2
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loop_
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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1 'x, y, z'
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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_atom_site_hle17_bader_spin_density
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_atom_site_hle17_ddec_charge
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_atom_site_hle17_ddec_spin_density
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_atom_site_hle17_ddec_sum_bond_order
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_atom_site_hle17_magmom
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_atom_site_hse06_10hf_bader_spin_density
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_atom_site_hse06_10hf_ddec_charge
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_atom_site_hse06_10hf_ddec_spin_density
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_atom_site_hse06_10hf_ddec_sum_bond_order
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_atom_site_hse06_10hf_magmom
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_atom_site_hse06_bader_spin_density
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_atom_site_hse06_ddec_charge
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_atom_site_hse06_ddec_spin_density
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_atom_site_hse06_ddec_sum_bond_order
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_atom_site_hse06_magmom
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_atom_site_pbe_bader_spin_density
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_atom_site_pbe_cm5_charge
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_atom_site_pbe_ddec_charge
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_atom_site_pbe_ddec_spin_density
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_atom_site_pbe_ddec_sum_bond_order
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_atom_site_pbe_magmom
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Li Li0 1 0.75160940 0.99422081 0.99994823 1 0 0.870242 0 0.391515 0 0 0.845563 0 0.469901 0 0 0.851894 0 0.457696 0 0 0.550426 0.840916 0 0.47876 0
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Li Li1 1 0.24838690 0.00577877 0.00005184 1 0 0.870216 0 0.391545 0 0 0.845538 0 0.469928 0 0 0.851869 0 0.457723 0 0 0.550423 0.840895 0 0.478786 0
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P P2 1 0.99140986 0.77770273 0.88070637 1 0 1.524144 0 4.750771 0 0 1.361758 0 5.250806 0 0 1.41165 0 5.209057 0 0 0.399144 1.32705 0 5.279259 0
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P P3 1 0.00859015 0.22229564 0.11929314 1 0 1.524094 0 4.750881 0 0 1.361731 0 5.250902 0 0 1.411621 0 5.209158 0 0 0.399138 1.327026 0 5.27935 0
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P P4 1 0.51644631 0.69785429 0.11568173 1 0 1.546449 0 4.689694 0 0 1.382805 0 5.187799 0 0 1.433111 0 5.145188 0 0 0.417466 1.347867 0 5.21692 0
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P P5 1 0.48354817 0.30214650 0.88431954 1 0 1.546495 0 4.689453 0 0 1.382823 0 5.187568 0 0 1.43313 0 5.144957 0 0 0.417492 1.347885 0 5.216684 0
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H H6 1 0.67603878 0.61086030 0.89537721 1 0 0.439104 0 0.860509 0 0 0.405135 0 0.927502 0 0 0.41651 0 0.911088 0 0 0.318476 0.397217 0 0.938908 0
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H H7 1 0.32395934 0.38914286 0.10462184 1 0 0.439076 0 0.860552 0 0 0.405108 0 0.927543 0 0 0.416484 0 0.91113 0 0 0.318445 0.397191 0 0.938948 0
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H H8 1 0.82566311 0.52639652 0.10329405 1 0 0.451742 0 0.849588 0 0 0.412556 0 0.924729 0 0 0.424732 0 0.907412 0 0 0.313083 0.404056 0 0.936782 0
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H H9 1 0.17433324 0.47359948 0.89670702 1 0 0.451814 0 0.849485 0 0 0.412603 0 0.924666 0 0 0.424782 0 0.907344 0 0 0.313111 0.404106 0 0.936714 0
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H H10 1 0.26507839 0.61510726 0.00688401 1 0 0.46493 0 0.834872 0 0 0.423296 0 0.913149 0 0 0.436511 0 0.894446 0 0 0.318013 0.414153 0 0.926043 0
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H H11 1 0.73491234 0.38489115 0.99311619 1 0 0.464873 0 0.834956 0 0 0.423235 0 0.913239 0 0 0.436451 0 0.894535 0 0 0.317992 0.414093 0 0.926134 0
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H H12 1 0.79201251 0.70305089 0.71314103 1 0 0.089504 0 0.974356 0 0 0.097841 0 1.040118 0 0 0.099929 0 1.040628 0 0 0.099373 0.096301 0 1.039818 0
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H H13 1 0.20798945 0.29694629 0.28686123 1 0 0.089517 0 0.974407 0 0 0.097854 0 1.040164 0 0 0.099938 0 1.040678 0 0 0.099353 0.096317 0 1.039861 0
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H H14 1 0.93745122 0.76951762 0.55613222 1 0 0.081995 0 0.957443 0 0 0.095076 0 1.014884 0 0 0.097533 0 1.014618 0 0 0.097339 0.093341 0 1.015157 0
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H H15 1 0.06253764 0.23048676 0.44386805 1 0 0.081988 0 0.957443 0 0 0.095048 0 1.014901 0 0 0.097503 0 1.014638 0 0 0.097323 0.093313 0 1.015175 0
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H H16 1 0.31928232 0.93078313 0.51956888 1 0 0.079747 0 0.968796 0 0 0.091657 0 1.03101 0 0 0.094078 0 1.030067 0 0 0.096719 0.08993 0 1.031711 0
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H H17 1 0.68070463 0.06922126 0.48043007 1 0 0.079771 0 0.968833 0 0 0.091704 0 1.031019 0 0 0.094125 0 1.030077 0 0 0.096754 0.089978 0 1.031724 0
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H H18 1 0.55253760 0.03072686 0.64152562 1 0 0.081697 0 0.976898 0 0 0.090525 0 1.042422 0 0 0.092346 0 1.043714 0 0 0.095041 0.089215 0 1.041616 0
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H H19 1 0.44746419 0.96927149 0.35847125 1 0 0.081688 0 0.976967 0 0 0.090504 0 1.042496 0 0 0.092325 0 1.043788 0 0 0.095039 0.089197 0 1.041682 0
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H H20 1 0.40475304 0.96620788 0.79798624 1 0 0.101877 0 0.950799 0 0 0.111697 0 1.013351 0 0 0.114725 0 1.011811 0 0 0.11503 0.109502 0 1.014544 0
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H H21 1 0.59525809 0.03379045 0.20201193 1 0 0.101918 0 0.950701 0 0 0.111748 0 1.013255 0 0 0.114775 0 1.011716 0 0 0.115048 0.109553 0 1.014446 0
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H H22 1 0.69068713 0.49844440 0.28099044 1 0 0.092489 0 0.964674 0 0 0.101306 0 1.02916 0 0 0.103541 0 1.029464 0 0 0.101527 0.09968 0 1.029004 0
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H H23 1 0.30931290 0.50155397 0.71900973 1 0 0.092503 0 0.964657 0 0 0.101318 0 1.029143 0 0 0.103551 0 1.02945 0 0 0.101516 0.099697 0 1.028979 0
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H H24 1 0.51650222 0.44814776 0.43426719 1 0 0.079475 0 0.977471 0 0 0.090085 0 1.040628 0 0 0.092123 0 1.041003 0 0 0.096075 0.088612 0 1.040483 0
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H H25 1 0.48350716 0.55185777 0.56573487 1 0 0.079436 0 0.977379 0 0 0.090024 0 1.040577 0 0 0.092061 0 1.040948 0 0 0.096033 0.088558 0 1.040425 0
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H H26 1 0.13869026 0.59738219 0.46976103 1 0 0.074441 0 0.978569 0 0 0.085058 0 1.04359 0 0 0.08764 0 1.042107 0 0 0.095188 0.0832 0 1.044703 0
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H H27 1 0.86132097 0.40262572 0.53024079 1 0 0.074448 0 0.978444 0 0 0.085072 0 1.043465 0 0 0.087654 0 1.041981 0 0 0.095195 0.083217 0 1.044573 0
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H H28 1 0.93389457 0.79537191 0.35047184 1 0 0.083618 0 0.979104 0 0 0.09325 0 1.04148 0 0 0.094975 0 1.043161 0 0 0.095476 0.092012 0 1.040417 0
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H H29 1 0.06610735 0.20462885 0.64952941 1 0 0.083609 0 0.979105 0 0 0.093227 0 1.041494 0 0 0.094952 0 1.043169 0 0 0.095465 0.091992 0 1.040427 0
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H H30 1 0.10313665 0.84198628 0.19623463 1 0 0.104601 0 0.955581 0 0 0.113282 0 1.019669 0 0 0.116372 0 1.018072 0 0 0.116876 0.111026 0 1.020885 0
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H H31 1 0.89685967 0.15800972 0.80376579 1 0 0.104624 0 0.955564 0 0 0.113306 0 1.019651 0 0 0.116395 0 1.018059 0 0 0.116892 0.111057 0 1.020861 0
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C C32 1 0.08978249 0.82927560 0.76585757 1 0 -0.263517 0 3.772171 0 0 -0.219287 0 4.009466 0 0 -0.230146 0 4.032117 0 0 -0.022998 -0.212083 0 3.994309 0
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C C33 1 0.91022315 0.17072276 0.23414324 1 0 -0.263516 0 3.772172 0 0 -0.219306 0 4.009501 0 0 -0.230166 0 4.032154 0 0 -0.023039 -0.212092 0 3.994329 0
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C C34 1 0.95956279 0.77366602 0.69743668 1 0 -0.045537 0 3.775029 0 0 -0.067121 0 4.014772 0 0 -0.06658 0 4.037249 0 0 -0.084575 -0.067244 0 3.999483 0
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C C35 1 0.04044278 0.22633353 0.30256204 1 0 -0.045561 0 3.7751 0 0 -0.067127 0 4.01482 0 0 -0.066581 0 4.037297 0 0 -0.084525 -0.067255 0 3.999528 0
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C C36 1 0.04223242 0.81086418 0.60915171 1 0 -0.086209 0 3.785991 0 0 -0.096649 0 4.034789 0 0 -0.100769 0 4.057624 0 0 -0.095304 -0.093913 0 4.019234 0
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C C37 1 0.95776205 0.18913780 0.39084944 1 0 -0.086206 0 3.786001 0 0 -0.096626 0 4.034811 0 0 -0.100745 0 4.057644 0 0 -0.095301 -0.093892 0 4.019265 0
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C C38 1 0.25599843 0.90239034 0.58873378 1 0 -0.07462 0 3.779578 0 0 -0.088242 0 4.024401 0 0 -0.088654 0 4.045289 0 0 -0.092851 -0.087757 0 4.010101 0
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C C39 1 0.74399593 0.09761043 0.41126354 1 0 -0.074604 0 3.77971 0 0 -0.088247 0 4.024518 0 0 -0.088659 0 4.045407 0 0 -0.092845 -0.087764 0 4.010228 0
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C C40 1 0.38624743 0.95832047 0.65674669 1 0 -0.083991 0 3.769515 0 0 -0.092872 0 4.015997 0 0 -0.096329 0 4.037713 0 0 -0.093508 -0.090566 0 4.001233 0
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C C41 1 0.61375257 0.04167910 0.34325270 1 0 -0.08399 0 3.769539 0 0 -0.092845 0 4.016032 0 0 -0.096301 0 4.037745 0 0 -0.093526 -0.090543 0 4.001267 0
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C C42 1 0.30348249 0.92242012 0.74503934 1 0 -0.017569 0 3.71513 0 0 -0.041979 0 3.957687 0 0 -0.040802 0 3.977779 0 0 -0.069506 -0.042641 0 3.944119 0
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C C43 1 0.69652490 0.07757583 0.25495776 1 0 -0.017628 0 3.714931 0 0 -0.042066 0 3.95753 0 0 -0.040888 0 3.977619 0 0 -0.069534 -0.042729 0 3.943958 0
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C C44 1 0.40705520 0.67262875 0.22886704 1 0 -0.273679 0 3.783361 0 0 -0.228669 0 4.021012 0 0 -0.240046 0 4.044005 0 0 -0.02288 -0.221066 0 4.005522 0
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C C45 1 0.59294484 0.32736962 0.77113313 1 0 -0.27371 0 3.783384 0 0 -0.228692 0 4.021049 0 0 -0.240072 0 4.044042 0 0 -0.022884 -0.221084 0 4.005558 0
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C C46 1 0.52395746 0.56244148 0.29615370 1 0 -0.038182 0 3.764539 0 0 -0.060926 0 4.003872 0 0 -0.060124 0 4.025722 0 0 -0.080018 -0.061266 0 3.988973 0
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C C47 1 0.47604257 0.43755808 0.70384635 1 0 -0.038268 0 3.764603 0 0 -0.061019 0 4.003936 0 0 -0.060217 0 4.025785 0 0 -0.080047 -0.06136 0 3.989036 0
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C C48 1 0.42668791 0.53541325 0.38259188 1 0 -0.084452 0 3.778363 0 0 -0.093079 0 4.022227 0 0 -0.096988 0 4.044684 0 0 -0.095954 -0.090464 0 4.006923 0
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C C49 1 0.57331776 0.46458989 0.61741044 1 0 -0.084338 0 3.778216 0 0 -0.092944 0 4.022076 0 0 -0.096848 0 4.044527 0 0 -0.095875 -0.090339 0 4.00677 0
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C C50 1 0.21463035 0.61883241 0.40216032 1 0 -0.074783 0 3.781892 0 0 -0.088729 0 4.027261 0 0 -0.089256 0 4.04798 0 0 -0.091807 -0.088167 0 4.013095 0
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C C51 1 0.78537531 0.38116954 0.59784146 1 0 -0.074746 0 3.781726 0 0 -0.088697 0 4.027087 0 0 -0.089225 0 4.047806 0 0 -0.091784 -0.088131 0 4.012915 0
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C C52 1 0.09917399 0.72991983 0.33544839 1 0 -0.074004 0 3.757044 0 0 -0.082335 0 4.001462 0 0 -0.086002 0 4.023848 0 0 -0.089763 -0.079914 0 3.986243 0
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C C53 1 0.90082609 0.27008094 0.66455352 1 0 -0.074059 0 3.757107 0 0 -0.082383 0 4.001535 0 0 -0.086048 0 4.023918 0 0 -0.089786 -0.079965 0 3.986319 0
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C C54 1 0.19430481 0.75674707 0.24870672 1 0 -0.016076 0 3.711494 0 0 -0.041229 0 3.954273 0 0 -0.039918 0 3.974455 0 0 -0.068975 -0.041945 0 3.940625 0
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C C55 1 0.80569337 0.24325011 0.75129358 1 0 -0.016095 0 3.711574 0 0 -0.041254 0 3.954358 0 0 -0.039941 0 3.974536 0 0 -0.069 -0.041975 0 3.940721 0
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O O56 1 0.70843413 0.72838088 0.87650455 1 0 -0.744149 0 2.020513 0 0 -0.676848 0 2.255679 0 0 -0.696727 0 2.229871 0 0 -0.37134 -0.66289 0 2.273272 0
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O O57 1 0.29156771 0.27161987 0.12349406 1 0 -0.74412 0 2.020541 0 0 -0.676829 0 2.255708 0 0 -0.696711 0 2.229904 0 0 -0.371323 -0.662877 0 2.273306 0
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O O58 1 0.14598418 0.63129429 0.92544497 1 0 -0.836478 0 2.041304 0 0 -0.746158 0 2.280448 0 0 -0.772825 0 2.25928 0 0 -0.35208 -0.727436 0 2.29464 0
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O O59 1 0.85401586 0.36870648 0.07455562 1 0 -0.836417 0 2.041264 0 0 -0.746101 0 2.280389 0 0 -0.772758 0 2.259215 0 0 -0.352068 -0.72738 0 2.294579 0
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O O60 1 0.01110716 0.92043364 0.92695323 1 0 -0.959892 0 1.911249 0 0 -0.901245 0 2.173963 0 0 -0.92141 0 2.150395 0 0 -0.490745 -0.886972 0 2.18998 0
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O O61 1 0.98889284 0.07956712 0.07304605 1 0 -0.959892 0 1.911343 0 0 -0.901257 0 2.17407 0 0 -0.921422 0 2.150504 0 0 -0.490757 -0.886985 0 2.190085 0
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O O62 1 0.79311626 0.63816958 0.11969168 1 0 -0.754497 0 2.016242 0 0 -0.683473 0 2.255233 0 0 -0.70435 0 2.22937 0 0 -0.363654 -0.668807 0 2.272808 0
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O O63 1 0.20688188 0.36182641 0.88030742 1 0 -0.754555 0 2.016208 0 0 -0.683464 0 2.255168 0 0 -0.704338 0 2.229295 0 0 -0.36365 -0.668804 0 2.272754 0
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O O64 1 0.35704316 0.57857499 0.07068105 1 0 -0.792681 0 2.097983 0 0 -0.703125 0 2.328781 0 0 -0.728051 0 2.303819 0 0 -0.360378 -0.685974 0 2.345982 0
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O O65 1 0.64295133 0.42142221 0.92932057 1 0 -0.792636 0 2.098004 0 0 -0.703072 0 2.328804 0 0 -0.728005 0 2.303847 0 0 -0.360364 -0.685919 0 2.346005 0
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O O66 1 0.49229604 0.86805695 0.06845422 1 0 -0.945731 0 1.911412 0 0 -0.888912 0 2.175372 0 0 -0.908682 0 2.151424 0 0 -0.478903 -0.874969 0 2.191675 0
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O O67 1 0.50770032 0.13193905 0.93154751 1 0 -0.945737 0 1.911222 0 0 -0.888929 0 2.175202 0 0 -0.908701 0 2.151255 0 0 -0.478927 -0.874983 0 2.191504 0
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