# generated using pymatgen data_Ba10Si69 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.34011045 _cell_length_b 10.36212107 _cell_length_c 31.17410789 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba10Si69 _chemical_formula_sum 'Ba20 Si138' _cell_volume 3340.16463997 _cell_formula_units_Z 2 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 Ba Ba0 1 0.50000000 0.50000000 0.16649968 1.0 Ba Ba1 1 0.50000000 0.50000000 0.50012939 1.0 Ba Ba2 1 0.50000000 0.00000000 0.24862995 1.0 Ba Ba3 1 0.50000000 0.00000000 0.58317267 1.0 Ba Ba4 1 0.50000000 0.00000000 0.91670892 1.0 Ba Ba5 1 0.00000000 0.25294880 0.16658956 1.0 Ba Ba6 1 0.00000000 0.25297872 0.50004267 1.0 Ba Ba7 1 0.00000000 0.25034167 0.83336919 1.0 Ba Ba8 1 0.74983733 0.50000000 0.99914622 1.0 Ba Ba9 1 0.74851696 0.50000000 0.33330201 1.0 Ba Ba10 1 0.74982237 0.50000000 0.66754740 1.0 Ba Ba11 1 0.50000000 0.00000000 0.08349890 1.0 Ba Ba12 1 0.50000000 0.00000000 0.41796484 1.0 Ba Ba13 1 0.50000000 0.00000000 0.74999707 1.0 Ba Ba14 1 0.00000000 0.74705120 0.16658956 1.0 Ba Ba15 1 0.00000000 0.74702128 0.50004267 1.0 Ba Ba16 1 0.00000000 0.74965833 0.83336919 1.0 Ba Ba17 1 0.25016267 0.50000000 0.99914622 1.0 Ba Ba18 1 0.25148304 0.50000000 0.33330201 1.0 Ba Ba19 1 0.25017763 0.50000000 0.66754740 1.0 Si Si20 1 0.00000000 0.50000000 0.25182351 1.0 Si Si21 1 0.00000000 0.50000000 0.58480883 1.0 Si Si22 1 0.00000000 0.50000000 0.91673820 1.0 Si Si23 1 0.50000000 0.24843616 0.99948045 1.0 Si Si24 1 0.50000000 0.24670228 0.33333248 1.0 Si Si25 1 0.50000000 0.24842728 0.66718732 1.0 Si Si26 1 0.75270619 0.00000000 0.16686186 1.0 Si Si27 1 0.75269347 0.00000000 0.49981047 1.0 Si Si28 1 0.75032923 0.00000000 0.83334730 1.0 Si Si29 1 0.00000000 0.50000000 0.08187447 1.0 Si Si30 1 0.00000000 0.50000000 0.41482295 1.0 Si Si31 1 0.00000000 0.50000000 0.74993177 1.0 Si Si32 1 0.50000000 0.75156384 0.99948045 1.0 Si Si33 1 0.50000000 0.75329772 0.33333248 1.0 Si Si34 1 0.50000000 0.75157272 0.66718732 1.0 Si Si35 1 0.24729381 0.00000000 0.16686186 1.0 Si Si36 1 0.24730653 0.00000000 0.49981047 1.0 Si Si37 1 0.24967077 0.00000000 0.83334730 1.0 Si Si38 1 0.62318955 0.19341607 0.16657248 1.0 Si Si39 1 0.62316669 0.19344695 0.50008237 1.0 Si Si40 1 0.62100404 0.19655865 0.83333997 1.0 Si Si41 1 0.80652671 0.50000000 0.20771798 1.0 Si Si42 1 0.80670113 0.50000000 0.54079658 1.0 Si Si43 1 0.80434067 0.50000000 0.87395596 1.0 Si Si44 1 0.50000000 0.37972638 0.26902977 1.0 Si Si45 1 0.50000000 0.37767810 0.60266771 1.0 Si Si46 1 0.50000000 0.37679190 0.93481769 1.0 Si Si47 1 0.37681045 0.80658393 0.16657248 1.0 Si Si48 1 0.37683331 0.80655305 0.50008237 1.0 Si Si49 1 0.37899596 0.80344135 0.83333997 1.0 Si Si50 1 0.19330512 0.50000000 0.12587188 1.0 Si Si51 1 0.19348135 0.50000000 0.45894498 1.0 Si Si52 1 0.19564115 0.50000000 0.79271905 1.0 Si Si53 1 0.50000000 0.62232337 0.06400746 1.0 Si Si54 1 0.50000000 0.62026271 0.39762049 1.0 Si Si55 1 0.50000000 0.62318621 0.73185869 1.0 Si Si56 1 0.62318955 0.80658393 0.16657248 1.0 Si Si57 1 0.62316669 0.80655305 0.50008237 1.0 Si Si58 1 0.62100404 0.80344135 0.83333997 1.0 Si Si59 1 0.80669488 0.50000000 0.12587188 1.0 Si Si60 1 0.80651865 0.50000000 0.45894498 1.0 Si Si61 1 0.80435885 0.50000000 0.79271905 1.0 Si Si62 1 0.37681045 0.19341607 0.16657248 1.0 Si Si63 1 0.37683331 0.19344695 0.50008237 1.0 Si Si64 1 0.37899596 0.19655865 0.83333997 1.0 Si Si65 1 0.19347329 0.50000000 0.20771798 1.0 Si Si66 1 0.19329887 0.50000000 0.54079658 1.0 Si Si67 1 0.19565933 0.50000000 0.87395596 1.0 Si Si68 1 0.50000000 0.62027362 0.26902977 1.0 Si Si69 1 0.50000000 0.62232190 0.60266771 1.0 Si Si70 1 0.50000000 0.62320810 0.93481769 1.0 Si Si71 1 0.50000000 0.37767663 0.06400746 1.0 Si Si72 1 0.50000000 0.37973729 0.39762049 1.0 Si Si73 1 0.50000000 0.37681379 0.73185869 1.0 Si Si74 1 0.12075006 0.00000000 0.23206635 1.0 Si Si75 1 0.12000436 0.00000000 0.56550966 1.0 Si Si76 1 0.12328446 0.00000000 0.89862908 1.0 Si Si77 1 0.30316943 0.11935762 -0.00000834 1.0 Si Si78 1 0.30427848 0.11866121 0.33332462 1.0 Si Si79 1 0.30318822 0.11939265 0.66668577 1.0 Si Si80 1 0.00000000 0.30570599 0.29314171 1.0 Si Si81 1 0.00000000 0.30509732 0.62637390 1.0 Si Si82 1 0.00000000 0.30413833 0.95953446 1.0 Si Si83 1 0.87999705 0.00000000 0.10115428 1.0 Si Si84 1 0.87927749 0.00000000 0.43458601 1.0 Si Si85 1 0.87675146 0.00000000 0.76804842 1.0 Si Si86 1 0.69683057 0.88064238 -0.00000834 1.0 Si Si87 1 0.69572152 0.88133879 0.33332462 1.0 Si Si88 1 0.69681178 0.88060735 0.66668577 1.0 Si Si89 1 0.00000000 0.69492810 0.04029267 1.0 Si Si90 1 0.00000000 0.69428730 0.37351095 1.0 Si Si91 1 0.00000000 0.69584454 0.70714429 1.0 Si Si92 1 0.12000295 0.00000000 0.10115428 1.0 Si Si93 1 0.12072251 0.00000000 0.43458601 1.0 Si Si94 1 0.12324854 0.00000000 0.76804842 1.0 Si Si95 1 0.30316943 0.88064238 -0.00000834 1.0 Si Si96 1 0.30427848 0.88133879 0.33332462 1.0 Si Si97 1 0.30318822 0.88060735 0.66668577 1.0 Si Si98 1 0.87924994 0.00000000 0.23206635 1.0 Si Si99 1 0.87999564 0.00000000 0.56550966 1.0 Si Si100 1 0.87671554 0.00000000 0.89862908 1.0 Si Si101 1 0.69683057 0.11935762 -0.00000834 1.0 Si Si102 1 0.69572152 0.11866121 0.33332462 1.0 Si Si103 1 0.69681178 0.11939265 0.66668577 1.0 Si Si104 1 0.00000000 0.30507190 0.04029267 1.0 Si Si105 1 0.00000000 0.30571270 0.37351095 1.0 Si Si106 1 0.00000000 0.30415546 0.70714429 1.0 Si Si107 1 0.00000000 0.69429401 0.29314171 1.0 Si Si108 1 0.00000000 0.69490268 0.62637390 1.0 Si Si109 1 0.00000000 0.69586167 0.95953446 1.0 Si Si110 1 0.68799923 0.31359875 0.22896759 1.0 Si Si111 1 0.68753778 0.31342542 0.56204077 1.0 Si Si112 1 0.68423784 0.31578888 0.89483970 1.0 Si Si113 1 0.31246042 0.68659423 0.10462484 1.0 Si Si114 1 0.31200524 0.68641622 0.43769568 1.0 Si Si115 1 0.31577117 0.68419465 0.77183645 1.0 Si Si116 1 0.68753958 0.68659423 0.10462484 1.0 Si Si117 1 0.68799476 0.68641622 0.43769568 1.0 Si Si118 1 0.68422883 0.68419465 0.77183645 1.0 Si Si119 1 0.31200077 0.31359875 0.22896759 1.0 Si Si120 1 0.31246222 0.31342542 0.56204077 1.0 Si Si121 1 0.31576216 0.31578888 0.89483970 1.0 Si Si122 1 0.31200077 0.68640125 0.22896759 1.0 Si Si123 1 0.31246222 0.68657458 0.56204077 1.0 Si Si124 1 0.31576216 0.68421112 0.89483970 1.0 Si Si125 1 0.68753958 0.31340577 0.10462484 1.0 Si Si126 1 0.68799476 0.31358378 0.43769568 1.0 Si Si127 1 0.68422883 0.31580535 0.77183645 1.0 Si Si128 1 0.31246042 0.31340577 0.10462484 1.0 Si Si129 1 0.31200524 0.31358378 0.43769568 1.0 Si Si130 1 0.31577117 0.31580535 0.77183645 1.0 Si Si131 1 0.68799923 0.68640125 0.22896759 1.0 Si Si132 1 0.68753778 0.68657458 0.56204077 1.0 Si Si133 1 0.68423784 0.68421112 0.89483970 1.0 Si Si134 1 0.18176088 0.18207119 0.27250466 1.0 Si Si135 1 0.18197732 0.18207842 0.60573315 1.0 Si Si136 1 0.18425161 0.18405009 0.93843587 1.0 Si Si137 1 0.81801362 0.81793802 0.06094040 1.0 Si Si138 1 0.81823100 0.81792248 0.39415298 1.0 Si Si139 1 0.81575529 0.81592616 0.72823903 1.0 Si Si140 1 0.18198638 0.81793802 0.06094040 1.0 Si Si141 1 0.18176900 0.81792248 0.39415298 1.0 Si Si142 1 0.18424471 0.81592616 0.72823903 1.0 Si Si143 1 0.81823912 0.18207119 0.27250466 1.0 Si Si144 1 0.81802268 0.18207842 0.60573315 1.0 Si Si145 1 0.81574839 0.18405009 0.93843587 1.0 Si Si146 1 0.81801362 0.18206198 0.06094040 1.0 Si Si147 1 0.81823100 0.18207752 0.39415298 1.0 Si Si148 1 0.81575529 0.18407384 0.72823903 1.0 Si Si149 1 0.18176088 0.81792881 0.27250466 1.0 Si Si150 1 0.18197732 0.81792158 0.60573315 1.0 Si Si151 1 0.18425161 0.81594991 0.93843587 1.0 Si Si152 1 0.81823912 0.81792881 0.27250466 1.0 Si Si153 1 0.81802268 0.81792158 0.60573315 1.0 Si Si154 1 0.81574839 0.81594991 0.93843587 1.0 Si Si155 1 0.18198638 0.18206198 0.06094040 1.0 Si Si156 1 0.18176900 0.18207752 0.39415298 1.0 Si Si157 1 0.18424471 0.18407384 0.72823903 1.0