#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag
#
data_kg3
_shelx_title ' LIZARDITE PS-KG3'
_shelx_refln_list_code          4
_shelx_F_calc_maximum       54.74
_exptl_crystal_F_000       140.00
_reflns_d_resolution_high  0.7404
 
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'
 
_cell_length_a     5.3111
_cell_length_b     5.3111
_cell_length_c     7.2907
_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   0  -9       26.14       43.86     13.83 o
   0   1  -9        6.92       17.79      5.31 o
   1   1  -9      379.38      432.85     16.16 o
  -1   2  -9       98.67      163.10     15.53 o
   0   2  -9       18.00       34.77     13.76 o
   0   0  -8      408.01      508.18     14.95 o
   0   1  -8        7.93       14.61      4.70 o
   1   1  -8      153.36      166.66      6.39 o
  -1   2  -8       15.54       31.05      7.59 o
   0   2  -8       36.81       46.00      4.24 o
   1   2  -8        5.41       12.51      4.52 o
  -1   3  -8        8.02       13.88      4.56 o
   0   3  -8      346.61      364.45      9.87 o
   1   3  -8        5.22       12.27      9.24 o
  -2   4  -8       49.75       29.09     12.57 o
   0   0  -7      303.23      346.53     12.27 o
   0   1  -7       15.39       14.41      4.38 o
   1   1  -7       79.38       60.11      4.74 o
  -1   2  -7      316.83      355.87      8.27 o
   0   2  -7       75.56       66.96      3.60 o
   1   2  -7       11.99       10.64      3.91 o
   2   2  -7       95.87      103.79      6.36 o
  -1   3  -7       10.37       14.13      4.37 o
   0   3  -7      159.96      156.60      4.41 o
   1   3  -7       10.61       15.54      4.33 o
   2   3  -7        3.33        9.20     11.55 o
  -2   4  -7       49.35       40.76      6.50 o
  -1   4  -7        9.55       13.78      5.06 o
   0   4  -7       49.72       42.65      5.53 o
   0   0  -6      612.74      597.33     12.10 o
   0   1  -6       18.51       15.21      2.30 o
   1   1  -6      328.76      350.34     10.86 o
  -1   2  -6       86.55       87.71      6.02 o
   0   2  -6      134.60      123.04      3.64 o
   1   2  -6       13.09       13.48      3.57 o
   2   2  -6       92.38       97.27      6.88 o
  -1   3  -6       17.67       18.43      3.64 o
   0   3  -6      488.58      448.66      7.17 o
   1   3  -6       12.60       12.05      3.92 o
   2   3  -6       12.59       18.17      5.21 o
  -2   4  -6       76.52       72.59      6.10 o
  -1   4  -6       10.30       15.76      3.94 o
   0   4  -6       68.90       68.00      5.02 o
   1   4  -6      136.45      124.90     14.77 o
  -2   5  -6        8.76       10.29      5.99 o
  -1   5  -6       29.76       38.70      6.72 o
   0   0  -5      610.77      573.15     10.47 o
   0   1  -5       23.33       18.74      2.14 o
   1   1  -5      162.60      186.15      4.52 o
  -1   2  -5     1533.36     1606.26     20.74 o
   0   2  -5      154.47      158.09      2.98 o
   1   2  -5       21.63       21.57      3.57 o
   2   2  -5      493.10      505.57      8.33 o
  -1   3  -5       18.03       18.50      2.85 o
   0   3  -5      555.66      547.76     12.74 o
   1   3  -5       14.79       15.66      3.43 o
   2   3  -5       12.02       16.93      5.03 o
   3   3  -5      247.56      180.31     11.54 o
  -2   4  -5       63.46       69.94      4.52 o
  -1   4  -5       16.90       18.43      3.47 o
   0   4  -5       76.65       77.87      4.18 o
   1   4  -5       62.30       67.65      5.34 o
  -2   5  -5       13.68       18.26      4.34 o
  -1   5  -5      518.21      476.19     11.88 o
   0   5  -5        9.75       11.63      7.48 o
  -2   6  -5       45.27       59.73     12.62 o
   0   0  -4      380.30      424.42      8.89 o
   0   1  -4       38.62       34.68      2.72 o
   1   1  -4      996.26     1027.18     10.16 o
  -1   2  -4     1902.24     1886.28     21.76 o
   0   2  -4      156.75      151.52      3.17 o
   1   2  -4       33.07       35.55      2.89 o
   2   2  -4     1227.47     1215.49     22.42 o
  -1   3  -4       25.64       21.25      3.02 o
   0   3  -4      102.28       96.27      2.83 o
   1   3  -4       18.68       16.61      3.37 o
   2   3  -4       20.68       20.12      4.70 o
   3   3  -4       53.58       55.78      7.73 o
  -2   4  -4      278.00      233.47      8.11 o
  -1   4  -4       29.57       29.81      3.09 o
   0   4  -4       76.58       76.50      3.80 o
   1   4  -4      335.27      331.33      6.15 o
   2   4  -4       35.84       52.76      8.28 o
  -2   5  -4       17.19       17.24      4.30 o
  -1   5  -4      645.78      597.06      9.88 o
   0   5  -4       15.82       20.39      5.14 o
   1   5  -4       10.13       14.89     14.08 o
  -3   6  -4       43.87       54.39      9.37 o
  -2   6  -4       44.46       36.84      6.62 o
  -1   6  -4       14.46       11.92      8.89 o
   0   0  -3      325.70      361.71      7.55 o
   0   1  -3       79.39       72.28      1.81 o
   1   1  -3     2037.19     2004.00     10.24 o
  -1   2  -3      178.87      187.96      5.58 o
   0   2  -3      180.05      170.27      3.44 o
   1   2  -3       53.53       50.95      2.68 o
   2   2  -3       32.04       31.80      4.03 o
  -1   3  -3       51.13       43.35      2.77 o
   0   3  -3      195.76      192.11      4.11 o
   1   3  -3       37.34       28.85      3.18 o
   2   3  -3       29.97       31.58      4.20 o
   3   3  -3       95.73       94.78      7.81 o
  -2   4  -3     1519.51     1434.07     10.99 o
  -1   4  -3       39.97       35.52      2.70 o
   0   4  -3       55.19       54.38      3.62 o
   1   4  -3      543.74      555.63      7.52 o
   2   4  -3       36.59       34.72      6.02 o
  -2   5  -3       26.01       27.41      3.87 o
  -1   5  -3       25.23       29.38      4.00 o
   0   5  -3       20.24       27.35      5.53 o
   1   5  -3       13.67       20.14      6.91 o
  -3   6  -3       85.11       76.88      8.67 o
  -2   6  -3       31.13       33.92      5.46 o
  -1   6  -3       21.64       24.84      8.80 o
   0   0  -2     2644.73     2547.79     10.54 o
   0   1  -2      186.36      172.62      4.24 o
   1   1  -2     1915.68     2241.60     11.77 o
  -1   2  -2      323.26      336.51      8.75 o
   0   2  -2      130.38      123.61      2.82 o
   1   2  -2      103.97       96.14      2.49 o
   2   2  -2      479.85      537.19      8.71 o
  -1   3  -2       86.46       76.41      2.04 o
   0   3  -2      333.11      345.68      8.33 o
   1   3  -2       51.50       54.81      2.94 o
   2   3  -2       49.62       43.29      4.19 o
   3   3  -2      124.68      131.15      9.19 o
  -2   4  -2      221.19      231.10      5.12 o
  -1   4  -2       72.15       72.09      4.12 o
   0   4  -2       45.48       46.66      3.81 o
   1   4  -2      318.85      325.30      9.22 o
   2   4  -2       19.41       28.30      5.62 o
  -2   5  -2       47.55       40.52      4.16 o
  -1   5  -2      213.54      239.54     10.79 o
   0   5  -2       38.52       39.16      5.54 o
   1   5  -2       24.12       32.97      5.94 o
  -3   6  -2      117.69      133.48      8.58 o
  -2   6  -2       21.31       20.85      5.10 o
  -1   6  -2       27.14       28.04      5.92 o
  -3   7  -2       17.86       35.53     12.39 o
   0   0  -1     1066.83     1171.08      5.15 o
   0   1  -1      286.59      313.20      5.24 o
   1   1  -1     2956.66     3736.51     19.39 o
  -1   2  -1      456.60      513.26     18.60 o
   0   2  -1       71.06       82.05      1.90 o
   1   2  -1      131.46      120.71      5.29 o
   2   2  -1      536.25      559.55     17.07 o
  -1   3  -1      130.58      137.42      3.52 o
   0   3  -1      748.88      779.65     22.74 o
   1   3  -1       89.40       71.91      2.70 o
   2   3  -1       58.58       59.27      4.00 o
   3   3  -1      207.87      216.19     12.40 o
  -2   4  -1     2098.60     2208.12     62.39 o
  -1   4  -1       90.70       84.09      3.66 o
   0   4  -1       10.82       10.91      3.36 o
   1   4  -1      776.22      843.44     19.71 o
   2   4  -1        7.00       14.48      5.16 o
   3   4  -1       34.23       21.05     13.93 o
  -2   5  -1       54.04       56.97      4.33 o
  -1   5  -1      108.46      113.43      5.14 o
   0   5  -1       38.90       42.67      5.98 o
   1   5  -1       31.96       46.64      7.52 o
  -3   6  -1      196.63      304.88     25.74 o
  -2   6  -1        7.87       12.14      4.95 o
  -1   6  -1       39.62       48.34      6.74 o
  -3   7  -1       29.10       28.57     10.14 o
   0   1   0      335.00      394.48     10.66 o
   1   1   0      128.91      140.12      9.97 o
  -1   2   0      129.61      138.65      5.25 o
   0   2   0       45.11       54.68      2.53 o
   1   2   0      146.39      147.49      5.74 o
   2   2   0      429.78      396.67     23.53 o
  -1   3   0      146.57      153.03      5.70 o
   0   3   0     2996.96     3284.91     27.59 o
   1   3   0       91.03       76.71      4.96 o
   2   3   0       76.10       71.28      5.31 o
   3   3   0      949.59      954.73     20.21 o
  -2   4   0      427.58      415.47     51.50 o
  -1   4   0       90.88       77.62      5.21 o
   0   4   0        1.09        5.56      3.74 o
   1   4   0       93.27      110.16     16.19 o
   2   4   0        0.01        8.19      6.88 o
   3   4   0       29.43       23.89     15.59 o
  -2   5   0       76.12       63.30      4.98 o
  -1   5   0       92.79      129.87      6.05 o
   0   5   0       62.35       61.72      7.31 o
   1   5   0       42.18       43.96      7.81 o
  -3   6   0      949.98     1003.29     44.67 o
  -2   6   0        0.03        8.66      5.08 o
  -1   6   0       42.10       42.57      7.08 o
   0   6   0      944.01     1033.32     17.13 o
  -3   7   0       29.51       19.56     12.71 o
   0   0   1     1074.57     1151.01      4.88 o
   0   1   1      285.78      309.38      5.72 o
   1   1   1      466.31      471.84     20.45 o
  -1   2   1     2960.87     3730.14     24.29 o
   0   2   1       72.76       83.88      3.67 o
   1   2   1      130.20      130.29      8.10 o
   2   2   1     2096.91     2235.84     26.82 o
  -1   3   1      131.07      130.73      4.08 o
   0   3   1      756.93      787.93     25.24 o
   1   3   1       90.50       87.07      4.59 o
   2   3   1       53.87       59.47      5.48 o
  -2   4   1      540.61      561.35     28.18 o
  -1   4   1       89.08       84.04      4.48 o
   0   4   1       11.52       11.81      3.87 o
   1   4   1      110.99      113.16      7.68 o
   2   4   1        8.37       19.08      6.94 o
   3   4   1       29.02       12.28     16.17 o
  -2   5   1       58.49       54.50      4.78 o
  -1   5   1      778.23      820.89     28.33 o
   0   5   1       38.81       56.01      9.60 o
   1   5   1       39.60       40.31      7.65 o
  -3   6   1      211.25      184.46     12.50 o
  -2   6   1        7.48       10.30      6.27 o
  -1   6   1       31.85       43.45      6.94 o
   0   6   1       84.71       98.51     13.09 o
  -3   7   1       34.15       23.45     12.33 o
   0   0   2     2640.12     2617.70      9.97 o
   0   1   2      185.34      177.61      8.99 o
   1   1   2      325.98      295.23     10.02 o
  -1   2   2     1925.79     2243.55     29.99 o
   0   2   2      133.05      121.00      3.11 o
   1   2   2       85.80       75.56      5.77 o
   2   2   2      224.35      221.08      6.97 o
  -1   3   2      103.44      106.95      4.26 o
   0   3   2      332.12      343.43     16.86 o
   1   3   2       71.84       76.08      7.35 o
   2   3   2       47.23       49.01      6.63 o
   3   3   2      117.03      145.52     17.66 o
  -2   4   2      475.36      428.20     30.14 o
  -1   4   2       51.11       52.77      4.21 o
   0   4   2       46.74       39.70      4.23 o
   1   4   2      215.13      242.26     32.10 o
   2   4   2       22.09       21.05      8.55 o
  -2   5   2       49.34       40.16      4.95 o
  -1   5   2      322.44      328.02     12.16 o
   0   5   2       38.28       25.36      6.58 o
   1   5   2       26.99       50.83     14.12 o
  -3   6   2      124.46       99.51     11.05 o
  -2   6   2       20.17       27.24      6.61 o
  -1   6   2       23.87       27.23      9.79 o
  -3   7   2       18.25       36.48     11.97 o
   0   1   3       78.45       64.91     16.23 o
   1   1   3      180.87      166.96      6.97 o
  -1   2   3     2024.80     2000.91      8.00 o
   0   2   3      182.59      155.73      9.72 o
   1   2   3       50.57       37.27      3.25 o
   2   2   3     1507.99     1565.55     17.03 o
  -1   3   3       52.98       40.02      4.22 o
   0   3   3      197.08      183.75      6.24 o
   1   3   3       39.54       34.17      5.68 o
   2   3   3       25.73       26.09      7.16 o
   3   3   3       85.52      104.17     19.40 o
  -2   4   3       31.79       26.70      9.00 o
  -1   4   3       36.88       33.05      4.27 o
   0   4   3       56.29       53.29      5.46 o
   1   4   3       25.92       30.49      7.56 o
   2   4   3       31.87       32.40      9.34 o
  -2   5   3       29.65       29.87      7.35 o
  -1   5   3      538.90      518.92     27.50 o
   0   5   3       19.98       22.65      8.20 o
   1   5   3       21.36       15.43     12.19 o
  -3   6   3       95.82       85.98     11.90 o
  -2   6   3       37.41       31.73      7.06 o
  -1   6   3       13.50       16.85     13.45 o
   0   1   4       37.86       29.04      2.46 o
   0   2   4      158.39      145.84      9.07 o
   1   2   4       25.18       26.05      5.81 o
   2   2   4      278.08      258.75     12.77 o
  -1   3   4       32.48       26.60      5.30 o
   0   3   4      102.26       95.98      6.49 o
   1   3   4       29.11       26.09      6.96 o
   2   3   4       16.86       22.70     10.37 o
   3   3   4       43.86       58.50     21.41 o
  -2   4   4     1217.16     1249.33     17.53 o
  -1   4   4       18.40       19.00      6.54 o
   0   4   4       77.48       69.58     14.26 o
   1   4   4      641.75      576.76     27.82 o
   2   4   4       45.07       40.68     10.08 o
  -2   5   4       20.36       16.27      6.35 o
  -1   5   4      337.14      283.22      9.01 o
   0   5   4       15.55       15.12      8.48 o
  -3   6   4       53.56       49.85     12.84 o
  -2   6   4       36.34       39.52      7.52 o
   0   1   5       22.85        8.20      2.28 o
  -1   2   5      162.89      150.96      6.03 o
   0   2   5      155.12      139.34      6.85 o
   1   2   5       17.72       13.54      7.66 o
  -1   3   5       21.31       21.14      7.20 o
   0   3   5      555.52      553.00      8.63 o
   1   3   5       16.64       20.66      7.40 o
   2   3   5       13.52       35.31     14.31 o
  -1   4   5       14.56       15.15      7.12 o
   0   4   5       77.00       71.88      9.40 o
   1   4   5      521.21      480.23     11.97 o
  -2   5   5       11.77       17.28      8.02 o
  -1   5   5       62.67       60.19      8.54 o
   0   5   5        9.56       12.90     11.43 o