data_PCOD4507045 _publ_section_title ; Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail) Al2S3O10 PCOD4507045 R = 0.0152 Probable space group: P 63 ; _chemical_formula_sum "Al2 S3 O10" _cell_formula_units_Z 6 _cell_length_a 14.0489 _cell_length_b 14.0489 _cell_length_c 9.4694 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_volume 1618.61 _symmetry_space_group_name_H-M "P 1" _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 0.62996 0.06893 0.74742 S2 0.93506 0.56423 0.74494 S3 0.43012 0.36587 0.75551 S4 0.36937 0.93052 0.25200 S5 0.06370 0.43118 0.24256 S6 0.56888 0.63633 0.25300 S7 0.66965 0.12234 0.47881 S8 -0.12541 0.54668 0.47407 S9 -0.55402 -0.67410 0.48805 S10 -0.67248 -0.12617 0.98055 S11 0.12265 -0.55004 0.96971 S12 0.56017 0.67510 0.98066 Al13 -0.11296 0.32858 0.44668 Al14 -0.33369 -0.44528 0.45772 Al15 0.43796 0.10841 0.45429 Al16 0.10672 -0.33329 0.94506 Al17 0.33549 0.44853 0.96041 Al18 -0.43852 -0.11020 0.95113 S19 0.33446 0.77704 0.48065 S20 -0.77666 -0.44551 0.46062 S21 0.44614 -0.33552 0.47512 S22 -0.33723 -0.77893 0.97639 S23 0.77826 0.44378 0.96866 S24 -0.44457 0.33726 0.97749 Al25 -0.41602 -0.37943 0.69647 Al26 0.37277 -0.04146 0.69525 Al27 0.04458 0.41504 0.68410 Al28 0.41965 0.37953 1.20032 Al29 -0.37322 0.04017 1.19387 Al30 -0.04552 -0.41791 1.19140 O1 0.70056 0.10555 0.62106 O2 0.51722 0.03163 0.70111 O3 0.62755 -0.03079 0.80092 O4 0.66128 0.15556 0.85407 O5 0.84734 0.50903 0.84973 O6 0.89693 0.59405 0.61644 O7 0.97877 0.49247 0.70602 O8 1.03108 0.66619 0.79640 O9 0.33892 0.37987 0.80644 O10 0.48041 0.32969 0.86338 O11 0.39428 0.29633 0.62818 O12 0.51555 0.47658 0.71153 O13 0.33714 0.84495 0.36023 O14 0.37189 1.03100 0.30249 O15 0.30045 0.89325 0.12369 O16 0.48235 0.96627 0.20734 O17 -0.03361 0.33339 0.29977 O18 0.15679 0.48894 0.33971 O19 0.09407 0.39839 0.10992 O20 0.02282 0.50646 0.20857 O21 0.51905 0.67567 0.35715 O22 0.60671 0.70373 0.12370 O23 0.48579 0.52360 0.21420 O24 0.66083 0.62518 0.30726 O25 0.55478 0.09629 0.48629 O26 0.74582 0.23567 0.43406 O27 0.67968 0.05547 0.36616 O28 -0.09648 0.45990 0.47290 O29 -0.24160 0.50547 0.44033 O30 -0.06292 0.62392 0.35988 O31 -0.46334 -0.55977 0.49465 O32 -0.51676 -0.75055 0.44489 O33 -0.62393 -0.67778 0.36968 O34 -0.55931 -0.10556 0.98456 O35 -0.75201 -0.23835 0.93523 O36 -0.67699 -0.05485 0.86932 O37 0.09143 -0.46459 0.96651 O38 0.24135 -0.50432 0.94887 O39 0.06674 -0.62549 0.85136 O40 0.46715 0.56197 0.98997 O41 0.52191 0.75045 0.93573 O42 0.63115 0.67940 0.86437 O43 -0.05186 0.29767 0.58967 O44 -0.29828 -0.34893 0.59564 O45 0.34232 0.04525 0.59318 O46 0.04669 -0.30316 1.08955 O47 0.30380 0.35079 1.09615 O48 -0.34447 -0.04722 1.09121 O49 0.43071 0.76106 0.48097 O50 0.32849 0.83169 0.61062 O51 0.23764 0.66583 0.46588 O52 -0.66508 -0.43167 0.45730 O53 -0.83251 -0.50730 0.58968 O54 0.49900 -0.34055 0.60741 O55 -0.43224 -0.76131 0.97684 O56 -0.33374 -0.83549 1.10584 O57 -0.23830 -0.66872 0.96961 O58 0.66742 0.43099 0.95910 O59 0.83017 0.50139 1.10118 O60 -0.49370 0.34199 1.11315 # #_symmetry_space_group_name_H-M P 63 #_symmetry_Int_Tables_number 173 # # Coordination Sequence : # # PCOD4507045 Al2S3O10 R = 0.0152 173 # 4 # 12 6 6 6 # 4 9 19 33 43 68 97 120 163 216 # 4 10 19 30 50 65 93 133 165 200 # 4 9 19 32 47 69 97 128 176 193 # 4 9 20 30 47 66 90 127 173 191 # #_framework_density 18.53 #