# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
data_I
_shelx_title ' x1 in P-3m1' 
_shelx_refln_list_code          4 
_shelx_F_calc_maximum      116.59 
_exptl_crystal_F_000       163.38 
_reflns_d_resolution_high  0.8090 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 'y, x, -z' 
 'x-y, -y, -z' 
 '-x, -x+y, -z' 
 '-x, -y, -z' 
 'y, -x+y, -z' 
 'x-y, x, -z' 
 '-y, -x, z' 
 '-x+y, y, z' 
 'x, x-y, z' 
 
_cell_length_a     4.3966 
_cell_length_b     4.3966 
_cell_length_c     7.1706 
_cell_angle_alpha  90.000 
_cell_angle_beta   90.000 
_cell_angle_gamma 120.000 
 
_shelx_F_squared_multiplier     1.000 
 
loop_ 
 _refln_index_h 
 _refln_index_k 
 _refln_index_l 
 _refln_F_squared_calc 
 _refln_F_squared_meas 
 _refln_F_squared_sigma 
 _refln_observed_status 
   0   1   0     3101.47     3125.93     20.65 o 
  -1   2   0    13593.38    11752.35    119.26 o 
   0   2   0     1879.26     1902.33     14.28 o 
  -1   3   0     1294.23     1319.64      8.79 o 
   0   3   0     6333.94     6344.44     50.64 o 
  -2   4   0     4606.84     4704.81     44.93 o 
  -1   4   0      700.76      703.73      8.08 o 
   0   4   0      536.76      511.99     10.70 o 
  -2   5   0      419.29      423.97      7.36 o 
  -1   5   0     2037.32     2075.48     21.44 o 
   0   0   1      178.38      191.99      3.37 o 
  -1   1   1      793.37      846.73      6.60 o 
   0   1   1     4666.01     4501.55     35.16 o 
  -2   2   1     2824.79     2852.23     20.32 o 
  -1   2   1      114.09      116.13      1.49 o 
   0   2   1      482.50      484.04      5.12 o 
  -3   3   1       56.42       51.17      2.50 o 
  -2   3   1      345.77      347.00      3.45 o 
  -1   3   1     1934.06     1963.10     11.87 o 
   0   3   1       56.42       57.78      2.49 o 
  -4   4   1      167.37      166.37      5.36 o 
  -3   4   1     1025.64     1060.12     10.26 o 
  -2   4   1       42.01       42.93      1.87 o 
  -1   4   1      208.19      201.50      3.86 o 
   0   4   1      776.22      781.53     14.12 o 
  -4   5   1       19.98       17.73      1.37 o 
  -3   5   1      136.69      140.77      3.86 o 
  -2   5   1      599.09      606.50      9.31 o 
  -1   5   1       19.98       19.89      1.75 o 
   0   0   2     5292.45     5408.86    124.63 o 
  -1   1   2        3.52        3.02      0.53 o 
   0   1   2     8677.31     8224.55     54.99 o 
  -2   2   2     5569.97     5607.19     39.66 o 
  -1   2   2     3211.15     3238.01     16.26 o 
   0   2   2        3.01        2.89      0.76 o 
  -3   3   2     1622.43     1648.33     17.11 o 
  -2   3   2        2.21        2.54      0.51 o 
  -1   3   2     3855.34     3880.58     22.38 o 
   0   3   2     1622.43     1637.37     16.79 o 
  -4   4   2        1.05       -0.48      0.84 o 
  -3   4   2     2048.86     2056.38     16.88 o 
  -2   4   2     1221.43     1223.09     11.27 o 
  -1   4   2        1.30        3.02      0.88 o 
   0   4   2     1549.30     1548.34     20.34 o 
  -4   5   2      590.20      595.48     10.43 o 
  -3   5   2        0.87        1.49      0.72 o 
  -2   5   2     1194.08     1186.37     14.65 o 
  -1   5   2      590.20      593.76     11.03 o 
   0   0   3       69.87       69.50      2.64 o 
  -1   1   3     7836.79     7470.70     53.89 o 
   0   1   3     5421.64     5350.04     35.37 o 
  -2   2   3     3676.24     3739.83     29.62 o 
  -1   2   3       43.97       45.14      1.02 o 
   0   2   3     5273.11     5194.21     38.54 o 
  -3   3   3       16.94       16.79      1.64 o 
  -2   3   3     3740.62     3789.74     23.12 o 
  -1   3   3     2629.05     2641.99     16.91 o 
   0   3   3       16.94       18.71      1.73 o 
  -4   4   3     1579.65     1593.10     20.88 o 
  -3   4   3     1473.52     1454.49     12.93 o 
  -2   4   3       10.70       10.60      0.88 o 
  -1   4   3     2059.50     2041.43     16.50 o 
   0   4   3     1140.33     1155.39     16.85 o 
  -3   5   3     1232.82     1247.91     13.70 o 
  -2   5   3      897.65      905.93     11.64 o 
   0   0   4     1327.05     1358.28     19.15 o 
  -1   1   4      136.10      142.50      2.88 o 
   0   1   4      683.11      702.10      6.78 o 
  -2   2   4      497.07      494.41      7.20 o 
  -1   2   4      918.91      927.76      6.94 o 
   0   2   4       90.28       92.69      2.77 o 
  -3   3   4      500.39      489.57      8.17 o 
  -2   3   4       61.49       61.97      2.19 o 
  -1   3   4      377.52      368.98      4.97 o 
   0   3   4      500.39      486.68      8.50 o 
  -4   4   4       22.24       20.66      1.82 o 
  -3   4   4      234.06      235.14      4.45 o 
  -2   4   4      383.22      380.85      5.54 o 
  -1   4   4       30.60       31.20      1.57 o 
   0   4   4      189.10      188.91      5.50 o 
   0   0   5     3168.98     3249.45     35.93 o 
  -1   1   5     5204.66     5149.40     39.01 o 
   0   1   5     1270.79     1284.70     12.54 o 
  -2   2   5      912.84      915.59     11.89 o 
  -1   2   5     2245.98     2274.66     16.14 o 
   0   2   5     3794.36     3818.82     35.18 o 
  -3   3   5     1228.44     1214.24     15.01 o 
  -2   3   5     2845.97     2808.66     20.56 o 
  -1   3   5      674.20      654.18      7.55 o 
   0   3   5     1228.44     1203.27     16.43 o 
  -3   4   5      392.20      379.53      6.15 o 
  -2   4   5      938.49      920.73     10.27 o 
  -1   4   5     1706.31     1730.30     16.55 o 
   0   0   6     1540.39     1568.41     23.60 o 
  -1   1   6      372.80      371.88      5.90 o 
   0   1   6     1001.94     1017.50     11.28 o 
  -2   2   6      750.71      725.80     10.69 o 
  -1   2   6     1157.16     1142.22     10.93 o 
   0   2   6      267.68      267.16      6.58 o 
  -3   3   6      697.92      687.45     12.13 o 
  -2   3   6      196.67      195.87      3.96 o 
  -1   3   6      574.93      564.37      7.76 o 
   0   3   6      697.92      709.43     17.49 o 
  -2   4   6      555.95      551.45      7.56 o 
   0   0   7     1163.00     1147.19     23.45 o 
  -1   1   7     1252.43     1244.42     16.41 o 
   0   1   7       66.42       68.53      3.94 o 
  -2   2   7       46.92       41.40      2.85 o 
  -1   2   7      894.97      882.01      9.58 o 
   0   2   7      960.66      948.15     15.58 o 
  -2   3   7      750.11      735.43      9.27 o 
  -1   3   7       33.77       32.11      1.73 o 
   0   0   8     1687.12     1744.64     40.03 o 
  -1   1   8       93.01       99.07      4.19 o 
   0   1   8     1625.77     1703.08     27.98 o 
  -2   2   8     1286.77     1300.08     21.83 o 
  -1   2   8     1307.34     1328.57     14.88 o 
   0   2   8       71.96       84.84      5.82 o