data_R-STW_76 _chemical_name_mineral ?STW_P32? _cell_length_a 12.1074(1) _cell_length_b 12.1074(1) _cell_length_c 29.9420(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3801.16(3) _symmetry_space_group_name_H-M P 32 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z ' '-y, x-y, z-1/3 ' '-x+y, -x, z+1/3 ' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 3 0.3798(2) 0.6759(2) 0.1343(1) 0.565(5) 0.99(1) Si2 Si 3 0.4134(2) 0.8835(2) 0.2003(1) 0.594(4) 0.99(1) Si3 Si 3 0.2997(3) 0.3953(3) 0.1496(1) 0.724(5) 0.99(1) Si4 Si 3 0.6628(2) 0.7500(3) 0.1181(1) 0.704(5) 0.99(1) Si5 Si 3 0.1218(3) 0.1503(3) 0.1999(1) 0.943(4) 0.99(1) O1 O 3 0 0.0780(9) 0.1667 1 2.01(5) O2 O 3 0.3344(8) 0.7570(9) 0.1667(3) 1 2.01(5) O3 O 3 0.7847(7) 0.8785(8) 0.1373(2) 1 2.01(5) O4 O 3 0.0675(5) 0.1350 0.25 1 2.01(5) O5 O 3 0.2104(7) 0.2977(8) 0.1894(3) 1 2.01(5) O6 O 3 0.3245(5) 0.6755 0.0833 1 2.01(5) O7 O 3 0.3272(8) 0.9539(8) 0.2012(2) 1 2.01(5) O8 O 3 0.3087(8) 0.5314(8) 0.1555(3) 1 2.01(5) O9 O 3 0.5340(8) 0.7380(8) 0.1364(3) 1 2.01(5) O10 O 3 0.2321(7) 0.3273(8) 0.1021(3) 1 2.01(5) O11 O 3 0.5584(8) 0.9774(8) 0.1802(3) 1 2.01(5) O12 O 3 0.4121(5) 0.8242 0.25 1 2.01(5) Si12 Si 3 -0.3798 -0.6759 0.6343 0.565(5) 0.99(1) Si22 Si 3 -0.4134 -0.8835 0.7003 0.594(4) 0.99(1) Si32 Si 3 -0.2997 -0.3953 0.6496 0.724(5) 0.99(1) Si42 Si 3 -0.6628 -0.7500 0.6181 0.704(5) 0.99(1) Si52 Si 3 -0.1218 -0.1503 0.6999 0.943(4) 0.99(1) Si13 Si 3 0.6759 0.3798 0.5324 0.565(5) 0.99(1) Si23 Si 3 0.8835 0.4134 0.4664 0.594(4) 0.99(1) Si33 Si 3 0.3953 0.2997 0.5171 0.724(5) 0.99(1) Si43 Si 3 0.7500 0.6628 0.5485 0.704(5) 0.99(1) Si53 Si 3 0.1503 0.1218 0.4667 0.943(4) 0.99(1) Si14 Si 3 -0.6759 -0.3798 0.0324 0.565(5) 0.99(1) Si24 Si 3 -0.8835 -0.4134 -0.0336 0.594(4) 0.99(1) Si34 Si 3 -0.3953 -0.2997 0.0171 0.724(5) 0.99(1) Si44 Si 3 -0.7500 -0.6628 0.0485 0.704(5) 0.99(1) Si54 Si 3 -0.1503 -0.1218 -0.0333 0.943(4) 0.99(1) Ge11 Ge 3 0.3798 0.6759 0.1343 0.435 0.99(1) Ge21 Ge 3 0.4134 0.8835 0.2003 0.406 0.99(1) Ge31 Ge 3 0.2997 0.3953 0.1496 0.276 0.99(1) Ge41 Ge 3 0.6628 0.7500 0.1181 0.296 0.99(1) Ge51 Ge 3 0.1218 0.1503 0.1999 0.057 0.99(1) Ge12 Ge 3 -0.3798 -0.6759 0.6343 0.435 0.99(1) Ge22 Ge 3 -0.4134 -0.8835 0.7003 0.406 0.99(1) Ge32 Ge 3 -0.2997 -0.3953 0.6496 0.276 0.99(1) Ge42 Ge 3 -0.6628 -0.7500 0.6181 0.296 0.99(1) Ge52 Ge 3 -0.1218 -0.1503 0.6999 0.057 0.99(1) Ge13 Ge 3 0.6759 0.3798 0.5324 0.435 0.99(1) Ge23 Ge 3 0.8835 0.4134 0.4664 0.406 0.99(1) Ge33 Ge 3 0.3953 0.2997 0.5171 0.276 0.99(1) Ge43 Ge 3 0.7500 0.6628 0.5485 0.296 0.99(1) Ge53 Ge 3 0.1503 0.1218 0.4667 0.057 0.99(1) Ge14 Ge 3 -0.6759 -0.3798 0.0324 0.435 0.99(1) Ge24 Ge 3 -0.8835 -0.4134 -0.0336 0.406 0.99(1) Ge34 Ge 3 -0.3953 -0.2997 0.0171 0.276 0.99(1) Ge44 Ge 3 -0.7500 -0.6628 0.0485 0.296 0.99(1) Ge54 Ge 3 -0.1503 -0.1218 -0.0333 0.057 0.99(1) O15 O 3 0 -0.0780 0.6667 1 2.01(5) O25 O 3 -0.3344 -0.7570 0.6667 1 2.01(5) O35 O 3 -0.7847 -0.8785 0.6373 1 2.01(5) O45 O 3 -0.0675 -0.1350 0.75 1 2.01(5) O55 O 3 -0.2104 -0.297 0.6894 1 2.01(5) O65 O 3 -0.3245 -0.6755 0.5833 1 2.01(5) O75 O 3 -0.3272 -0.9539 0.7012 1 2.01(5) O85 O 3 -0.3087 -0.5314 0.6555 1 2.01(5) O95 O 3 -0.5340 -0.7380 0.6364 1 2.01(5) O105 O 3 -0.2321 -0.3273 0.6021 1 2.01(5) O115 O 3 -0.5584 -0.9774 0.6802 1 2.01(5) O125 O 3 -0.4121 -0.8241 0.75 1 2.01(5) O26 O 3 0.7570 0.3344 0.5000 1 2.01(5) O36 O 3 0.8785 0.7847 0.5294 1 2.01(5) O56 O 3 0.2977 0.2104 0.4773 1 2.01(5) O76 O 3 0.9539 0.3272 0.4655 1 2.01(5) O86 O 3 0.5314 0.3087 0.5111 1 2.01(5) O96 O 3 0.7380 0.5340 0.5303 1 2.01(5) O106 O 3 0.3273 0.2321 0.5646 1 2.01(5) O116 O 3 0.9774 0.5584 0.4864 1 2.01(5) O27 O 3 -0.7570 -0.3344 0.0000 1 2.01(5) O37 O 3 -0.8785 -0.7847 0.0294 1 2.01(5) O57 O 3 -0.2977 -0.2104 -0.0227 1 2.01(5) O77 O 3 -0.9539 -0.3272 -0.0345 1 2.01(5) O87 O 3 -0.5314 -0.3087 0.0111 1 2.01(5) O97 O 3 -0.7380 -0.5340 0.0303 1 2.01(5) O107 O 3 -0.3273 -0.2321 0.0646 1 2.01(5) O117 O 3 -0.9774 -0.5584 -0.0136 1 2.01(5) F1 F 3 0.9105(13) 0.4553(7) 0.9167 0.624(8) 3.0(2) F2 F 3 0.4553 0.9105 0.75 0.624 3.0(2) N1 N 3 0.35549 0.34473 0.81021 1. 3.0(2) C2 C 3 0.45434 0.46446 0.81535 1.00(1) 3.0(2) C3 C 3 0.54406 0.54911 0.77980 1.00(1) 3.0(2) C4 C 3 0.45827 0.49626 0.86085 1.00(1) 3.0(2) C5 C 3 0.55211 0.61990 0.88247 1.00(1) 3.0(2) N6 N 3 0.36157 0.39433 0.88126 1.00(1) 3.0(2) C7 C 3 0.33312 0.38937 0.92919 1.00(1) 3.0(2) H71 H 3 0.40468 0.40097 0.94601 1.00(1) 3.0(2) H72 H 3 0.31492 0.45507 0.93635 1.00(1) 3.0(2) H73 H 3 0.26135 0.30887 0.93622 1.00(1) 3.0(2) C8 C 3 0.30069 0.30373 0.84985 1.00(1) 3.0(2) C9 C 3 0.18709 0.17522 0.85914 1.00(1) 3.0(2) C10 C 3 0.31864 0.27574 0.76749 1.00(1) 3.0(2) H31 H 3 0.58706 0.50928 0.76696 1.00(1) 3.0(2) C11 C 3 0.17437 0.22503 0.76330 1.00(1) 3.0(2) C12 C 3 0.12142 0.21818 0.71744 1.00(1) 3.0(2) C13 C 3 0.14140 0.32353 0.74865 1.00(1) 3.0(2) C14 C 3 0.01145 0.31775 0.74744 1.00(1) 3.0(2) N15 N 3 0.00976 0.37627 0.70461 1.00(1) 3.0(2) C16 C 3 0.00078 0.48146 0.69713 1.00(1) 3.0(2) C17 C 3 -0.00974 0.56345 0.73250 1.00(1) 3.0(2) N18 N 3 0.00233 0.50585 0.65307 1.00(1) 3.0(2) C19 C 3 -0.00745 0.62038 0.64492 1.00(1) 3.0(2) C20 C 3 0.01260 0.41437 0.63085 1.00(1) 3.0(2) C21 C 3 0.01795 0.40234 0.58114 1.00(1) 3.0(2) C22 C 3 0.01731 0.33240 0.66328 1.00(1) 3.0(2) C23 C 3 0.02873 0.23076 0.63860 1.00(1) 3.0(2) H32 H 3 0.49730 0.56338 0.75729 1.00(1) 3.0(2) H33 H 3 0.60474 0.62836 0.79261 1.00(1) 3.0(2) H51 H 3 0.63600 0.63374 0.87867 1.00(1) 3.0(2) H52 H 3 0.53360 0.61655 0.91344 1.00(1) 3.0(2) H53 H 3 0.54624 0.68784 0.86901 1.00(1) 3.0(2) H91 H 3 0.20946 0.13139 0.88037 1.00(1) 3.0(2) H92 H 3 0.16006 0.12726 0.83225 1.00(1) 3.0(2) H93 H 3 0.11970 0.18550 0.87070 1.00(1) 3.0(2) H101 H 3 0.36494 0.33268 0.74388 1.00(1) 3.0(2) H102 H 3 0.33729 0.20830 0.76820 1.00(1) 3.0(2) H111 H 3 0.13024 0.16224 0.78559 1.00(1) 3.0(2) H121 H 3 0.03315 0.15668 0.71605 1.00(1) 3.0(2) H122 H 3 0.19832 0.24190 0.70176 1.00(1) 3.0(2) H131 H 3 0.20645 0.40776 0.75577 1.00(1) 3.0(2) H141 H 3 -0.05736 0.23235 0.74835 1.00(1) 3.0(2) H142 H 3 0.00303 0.36486 0.77125 1.00(1) 3.0(2) H171 H 3 -0.00914 0.52999 0.76114 1.00(1) 3.0(2) H172 H 3 -0.08711 0.56448 0.72866 1.00(1) 3.0(2) H173 H 3 0.06034 0.64788 0.73014 1.00(1) 3.0(2) H191 H 3 0.06590 0.68161 0.62916 1.00(1) 3.0(2) H192 H 3 -0.08155 0.59822 0.62768 1.00(1) 3.0(2) H193 H 3 -0.01303 0.65545 0.67264 1.00(1) 3.0(2) H211 H 3 0.01298 0.46997 0.56701 1.00(1) 3.0(2) H212 H 3 -0.05158 0.32301 0.57170 1.00(1) 3.0(2) H213 H 3 0.09586 0.40641 0.57318 1.00(1) 3.0(2) H231 H 3 0.03007 0.24524 0.60737 1.00(1) 3.0(2) H232 H 3 -0.04205 0.14959 0.64564 1.00(1) 3.0(2) H233 H 3 0.10539 0.23299 0.64712 1.00(1) 3.0(2)