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
#
