# generated using pymatgen data_TaSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.57244980 _cell_length_b 12.57244991 _cell_length_c 27.35353212 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999974 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaSe2 _chemical_formula_sum 'Ta52 Se104' _cell_volume 3744.41409188 _cell_formula_units_Z 52 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 Ta Ta0 1 0.46074411 0.84508313 0.25000000 1.0 Ta Ta1 1 0.71528472 0.78454815 0.99996383 1.0 Ta Ta2 1 0.84730171 0.36107879 0.99937150 1.0 Ta Ta3 1 0.15318910 0.61460788 0.75000000 1.0 Ta Ta4 1 0.15269829 0.63892121 0.49937150 1.0 Ta Ta5 1 0.92148847 0.69014766 0.75000000 1.0 Ta Ta6 1 0.78454815 0.06926343 0.49996383 1.0 Ta Ta7 1 0.63892121 0.48622292 0.99937150 1.0 Ta Ta8 1 0.15269829 0.63892121 0.00062850 1.0 Ta Ta9 1 0.36107879 0.51377708 0.00062850 1.0 Ta Ta10 1 0.93073657 0.71528472 0.49996383 1.0 Ta Ta11 1 0.84508313 0.38433901 0.75000000 1.0 Ta Ta12 1 0.07636589 0.30917409 0.75000000 1.0 Ta Ta13 1 0.93073657 0.71528472 0.00003617 1.0 Ta Ta14 1 0.48622292 0.84730171 0.49937150 1.0 Ta Ta15 1 0.61566099 0.46074411 0.75000000 1.0 Ta Ta16 1 0.21545185 0.93073657 0.99996383 1.0 Ta Ta17 1 0.63892121 0.48622292 0.50062850 1.0 Ta Ta18 1 0.23134081 0.92148847 0.25000000 1.0 Ta Ta19 1 0.53925589 0.15491687 0.75000000 1.0 Ta Ta20 1 0.06926343 0.28471528 0.99996383 1.0 Ta Ta21 1 0.78454815 0.06926343 0.00003617 1.0 Ta Ta22 1 0.30917409 0.23280820 0.25000000 1.0 Ta Ta23 1 0.92363411 0.69082591 0.25000000 1.0 Ta Ta24 1 0.21545185 0.93073657 0.50003617 1.0 Ta Ta25 1 0.76719180 0.07636589 0.25000000 1.0 Ta Ta26 1 0.00000000 0.00000000 0.50000000 1.0 Ta Ta27 1 0.23280820 0.92363411 0.75000000 1.0 Ta Ta28 1 0.84681090 0.38539212 0.25000000 1.0 Ta Ta29 1 0.84730171 0.36107879 0.50062850 1.0 Ta Ta30 1 0.38539212 0.53858122 0.75000000 1.0 Ta Ta31 1 0.00000000 0.00000000 0.25000000 1.0 Ta Ta32 1 0.76865919 0.07851153 0.75000000 1.0 Ta Ta33 1 0.15491687 0.61566099 0.25000000 1.0 Ta Ta34 1 0.53858122 0.15318910 0.25000000 1.0 Ta Ta35 1 0.28471528 0.21545185 0.00003617 1.0 Ta Ta36 1 0.38433901 0.53925589 0.25000000 1.0 Ta Ta37 1 0.61460788 0.46141878 0.25000000 1.0 Ta Ta38 1 0.51377708 0.15269829 0.50062850 1.0 Ta Ta39 1 0.00000000 0.00000000 0.75000000 1.0 Ta Ta40 1 0.06926343 0.28471528 0.50003617 1.0 Ta Ta41 1 0.51377708 0.15269829 0.99937150 1.0 Ta Ta42 1 0.07851153 0.30985234 0.25000000 1.0 Ta Ta43 1 0.36107879 0.51377708 0.49937150 1.0 Ta Ta44 1 0.30985234 0.23134081 0.75000000 1.0 Ta Ta45 1 0.71528472 0.78454815 0.50003617 1.0 Ta Ta46 1 0.28471528 0.21545185 0.49996383 1.0 Ta Ta47 1 0.00000000 0.00000000 0.00000000 1.0 Ta Ta48 1 0.46141878 0.84681090 0.75000000 1.0 Ta Ta49 1 0.48622292 0.84730171 0.00062850 1.0 Ta Ta50 1 0.69014766 0.76865919 0.25000000 1.0 Ta Ta51 1 0.69082591 0.76719180 0.75000000 1.0 Se Se52 1 0.19624459 0.48512174 0.44181379 1.0 Se Se53 1 0.87606169 0.82554922 0.93415504 1.0 Se Se54 1 0.28158843 0.79438354 0.68865208 1.0 Se Se55 1 0.71112285 0.19624459 0.55818621 1.0 Se Se56 1 0.10258496 0.74311943 0.31136422 1.0 Se Se57 1 0.80375541 0.51487826 0.94181379 1.0 Se Se58 1 0.58907281 0.02536590 0.81127790 1.0 Se Se59 1 0.56370691 0.58907281 0.18872210 1.0 Se Se60 1 0.19624459 0.48512174 0.05818621 1.0 Se Se61 1 0.56413510 0.59334776 0.55691171 1.0 Se Se62 1 0.97463410 0.56370691 0.68872210 1.0 Se Se63 1 0.33333300 0.66666700 0.31170349 1.0 Se Se64 1 0.33333300 0.66666700 0.55723969 1.0 Se Se65 1 0.94948753 0.12393831 0.93415504 1.0 Se Se66 1 0.56370691 0.58907281 0.31127790 1.0 Se Se67 1 0.71841157 0.20561646 0.31134792 1.0 Se Se68 1 0.17445078 0.05051247 0.56584496 1.0 Se Se69 1 0.05093207 0.87071483 0.81072879 1.0 Se Se70 1 0.05051247 0.87606169 0.43415504 1.0 Se Se71 1 0.18021725 0.05093207 0.18927121 1.0 Se Se72 1 0.12393831 0.17445078 0.06584496 1.0 Se Se73 1 0.40665224 0.97078734 0.55691171 1.0 Se Se74 1 0.66666700 0.33333300 0.68829651 1.0 Se Se75 1 0.66666700 0.33333300 0.81170349 1.0 Se Se76 1 0.02921266 0.43586490 0.94308829 1.0 Se Se77 1 0.59334776 0.02921266 0.44308829 1.0 Se Se78 1 0.48720490 0.28158843 0.18865208 1.0 Se Se79 1 0.20561646 0.48720490 0.68865208 1.0 Se Se80 1 0.48512174 0.28887715 0.94181379 1.0 Se Se81 1 0.05093207 0.87071483 0.68927121 1.0 Se Se82 1 0.17445078 0.05051247 0.93415504 1.0 Se Se83 1 0.43629309 0.41092719 0.81127790 1.0 Se Se84 1 0.02536590 0.43629309 0.31127790 1.0 Se Se85 1 0.33333300 0.66666700 0.94276031 1.0 Se Se86 1 0.89741504 0.25688057 0.68863578 1.0 Se Se87 1 0.28158843 0.79438354 0.81134792 1.0 Se Se88 1 0.97463410 0.56370691 0.81127790 1.0 Se Se89 1 0.56413510 0.59334776 0.94308829 1.0 Se Se90 1 0.02536590 0.43629309 0.18872210 1.0 Se Se91 1 0.64053447 0.89741504 0.18863578 1.0 Se Se92 1 0.58907281 0.02536590 0.68872210 1.0 Se Se93 1 0.80375541 0.51487826 0.55818621 1.0 Se Se94 1 0.71841157 0.20561646 0.18865208 1.0 Se Se95 1 0.87071483 0.81978275 0.31072879 1.0 Se Se96 1 0.87606169 0.82554922 0.56584496 1.0 Se Se97 1 0.51487826 0.71112285 0.44181379 1.0 Se Se98 1 0.79438354 0.51279510 0.31134792 1.0 Se Se99 1 0.74980174 0.64752396 0.43580618 1.0 Se Se100 1 0.40665224 0.97078734 0.94308829 1.0 Se Se101 1 0.59334776 0.02921266 0.05691171 1.0 Se Se102 1 0.81978275 0.94906793 0.68927121 1.0 Se Se103 1 0.12393831 0.17445078 0.43415504 1.0 Se Se104 1 0.51279510 0.71841157 0.81134792 1.0 Se Se105 1 0.66666700 0.33333300 0.44276031 1.0 Se Se106 1 0.48512174 0.28887715 0.55818621 1.0 Se Se107 1 0.51279510 0.71841157 0.68865208 1.0 Se Se108 1 0.43586490 0.40665224 0.05691171 1.0 Se Se109 1 0.79438354 0.51279510 0.18865208 1.0 Se Se110 1 0.35946553 0.10258496 0.68863578 1.0 Se Se111 1 0.25019826 0.35247604 0.56419382 1.0 Se Se112 1 0.05051247 0.87606169 0.06584496 1.0 Se Se113 1 0.10258496 0.74311943 0.18863578 1.0 Se Se114 1 0.10227778 0.74980174 0.93580618 1.0 Se Se115 1 0.64752396 0.89772222 0.93580618 1.0 Se Se116 1 0.20561646 0.48720490 0.81134792 1.0 Se Se117 1 0.97078734 0.56413510 0.44308829 1.0 Se Se118 1 0.02921266 0.43586490 0.55691171 1.0 Se Se119 1 0.48720490 0.28158843 0.31134792 1.0 Se Se120 1 0.89741504 0.25688057 0.81136422 1.0 Se Se121 1 0.97078734 0.56413510 0.05691171 1.0 Se Se122 1 0.82554922 0.94948753 0.06584496 1.0 Se Se123 1 0.82554922 0.94948753 0.43415504 1.0 Se Se124 1 0.43629309 0.41092719 0.68872210 1.0 Se Se125 1 0.12928517 0.18021725 0.68927121 1.0 Se Se126 1 0.35247604 0.10227778 0.43580618 1.0 Se Se127 1 0.74311943 0.64053447 0.81136422 1.0 Se Se128 1 0.18021725 0.05093207 0.31072879 1.0 Se Se129 1 0.81978275 0.94906793 0.81072879 1.0 Se Se130 1 0.89772222 0.25019826 0.06419382 1.0 Se Se131 1 0.12928517 0.18021725 0.81072879 1.0 Se Se132 1 0.51487826 0.71112285 0.05818621 1.0 Se Se133 1 0.33333300 0.66666700 0.18829651 1.0 Se Se134 1 0.25688057 0.35946553 0.31136422 1.0 Se Se135 1 0.74311943 0.64053447 0.68863578 1.0 Se Se136 1 0.71112285 0.19624459 0.94181379 1.0 Se Se137 1 0.64053447 0.89741504 0.31136422 1.0 Se Se138 1 0.66666700 0.33333300 0.05723969 1.0 Se Se139 1 0.94948753 0.12393831 0.56584496 1.0 Se Se140 1 0.94906793 0.12928517 0.31072879 1.0 Se Se141 1 0.41092719 0.97463410 0.18872210 1.0 Se Se142 1 0.64752396 0.89772222 0.56419382 1.0 Se Se143 1 0.10227778 0.74980174 0.56419382 1.0 Se Se144 1 0.25019826 0.35247604 0.93580618 1.0 Se Se145 1 0.89772222 0.25019826 0.43580618 1.0 Se Se146 1 0.35946553 0.10258496 0.81136422 1.0 Se Se147 1 0.41092719 0.97463410 0.31127790 1.0 Se Se148 1 0.28887715 0.80375541 0.05818621 1.0 Se Se149 1 0.87071483 0.81978275 0.18927121 1.0 Se Se150 1 0.74980174 0.64752396 0.06419382 1.0 Se Se151 1 0.43586490 0.40665224 0.44308829 1.0 Se Se152 1 0.94906793 0.12928517 0.18927121 1.0 Se Se153 1 0.35247604 0.10227778 0.06419382 1.0 Se Se154 1 0.28887715 0.80375541 0.44181379 1.0 Se Se155 1 0.25688057 0.35946553 0.18863578 1.0