#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag
#
data_kg2
_shelx_title ' LIZARDITE PS-KG2'
_shelx_refln_list_code          4
_shelx_F_calc_maximum       54.72
_exptl_crystal_F_000       140.00
_reflns_d_resolution_high  0.7394
 
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     5.2905
_cell_length_b     5.2905
_cell_length_c     7.2815
_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  -9       15.74       13.16      3.06 o
   1   1  -9      544.22      559.26      7.30 o
   0   1  -8       10.30        7.77      3.87 o
   1   1  -8      186.69      207.22      5.22 o
   0   2  -8       54.42       52.57      4.32 o
   1   2  -8        7.65       11.12      3.24 o
   0   1  -7       12.75       11.19      2.29 o
   1   1  -7       57.04       67.63      4.03 o
   1   2  -7        9.61       11.21      2.91 o
   2   2  -7      111.97      127.77      5.34 o
   0   3  -7      189.19      201.10      5.09 o
   1   3  -7        8.58        7.66      4.51 o
   0   1  -6       18.56       17.88      2.02 o
   1   1  -6      376.75      395.90      4.92 o
   1   2  -6       13.53       13.81      2.63 o
   0   3  -6      508.19      519.79      5.81 o
   1   3  -6       12.13       12.06      4.24 o
  -1   4  -6       10.96        9.02      3.49 o
   0   4  -6       79.29       81.26      4.65 o
  -2   5  -6        7.97        8.45      2.84 o
  -1   5  -6       36.69       41.72      4.68 o
   0   1  -5       27.46       25.95      1.77 o
   1   1  -5      209.51      203.57      3.83 o
   1   2  -5       25.74       23.05      3.43 o
  -1   3  -5       19.78       18.84      2.59 o
   0   3  -5      579.88      594.50      5.39 o
   1   3  -5       11.71       12.16      2.36 o
  -2   4  -5       73.19       68.91      3.36 o
  -1   4  -5       18.15       15.46      2.21 o
   0   4  -5       80.97       87.54      4.59 o
   1   4  -5       66.47       78.59      3.06 o
  -2   5  -5       14.75       14.63      2.49 o
  -1   5  -5      521.37      536.50     17.36 o
   0   5  -5       12.42       14.78      2.97 o
   0   1  -4       48.71       50.28      1.58 o
   1   1  -4     1020.52     1077.58      5.73 o
  -1   2  -4     2024.89     1991.39      7.35 o
   0   2  -4      171.45      158.13      2.79 o
   1   2  -4       35.78       36.16      1.82 o
  -1   3  -4       27.81       24.74      1.60 o
   0   3  -4      114.99      109.69      3.98 o
   1   3  -4       21.37       22.52      2.07 o
   2   3  -4       16.22       16.46      2.82 o
  -2   4  -4      260.36      256.72      4.95 o
  -1   4  -4       30.74       28.15      1.64 o
   0   4  -4       79.59       82.57      2.09 o
   1   4  -4      321.28      342.79     10.61 o
  -2   5  -4       14.65       14.13      1.63 o
  -1   5  -4      613.31      617.85      7.48 o
   0   5  -4       10.91       11.59      2.24 o
   1   5  -4        7.67        8.11      3.94 o
  -3   6  -4       42.28       42.61      2.95 o
  -2   6  -4       41.30       36.21      3.06 o
  -1   6  -4       11.06       12.14      4.17 o
   0   1  -3       85.41       88.08      2.34 o
   1   1  -3     2021.15     2049.77      6.76 o
  -1   2  -3      180.07      190.40      2.45 o
   0   2  -3      183.71      177.29      8.11 o
   1   2  -3       54.66       49.93      3.17 o
   2   2  -3       35.96       37.13      1.99 o
  -1   3  -3       52.24       48.19      1.04 o
   0   3  -3      191.49      195.78      2.58 o
   1   3  -3       33.40       32.32      1.93 o
   2   3  -3       32.70       34.50      2.66 o
  -2   4  -3     1476.09     1380.49      7.24 o
  -1   4  -3       39.63       38.27      1.55 o
   0   4  -3       55.24       53.82      1.55 o
   1   4  -3      517.78      515.10      9.43 o
  -2   5  -3       25.84       25.01      2.22 o
  -1   5  -3       23.62       22.85      1.90 o
   0   5  -3       22.36       21.94      1.79 o
   1   5  -3       12.16       11.78      3.68 o
  -3   6  -3       79.70       85.89      4.33 o
  -2   6  -3       31.72       30.10      2.31 o
  -1   6  -3       21.36       24.91      2.93 o
   0   0  -2     2462.15     2472.93     18.53 o
   0   1  -2      183.05      185.06      1.69 o
   1   1  -2     1895.99     2163.20      4.79 o
  -1   2  -2      353.98      332.63      2.51 o
   0   2  -2      127.19      127.37      2.19 o
   1   2  -2      102.59      101.55      1.93 o
   2   2  -2      461.48      488.68      3.50 o
  -1   3  -2       85.67       77.88      1.12 o
   0   3  -2      336.70      317.19      2.69 o
   1   3  -2       56.04       48.81      1.45 o
   2   3  -2       42.08       45.29      2.52 o
  -2   4  -2      211.49      202.41      3.32 o
  -1   4  -2       72.70       66.55      1.86 o
   0   4  -2       42.50       40.82      1.79 o
   1   4  -2      283.00      289.13      3.20 o
   2   4  -2       21.75       25.21      3.10 o
  -2   5  -2       43.42       42.10      2.17 o
  -1   5  -2      204.87      217.28      2.91 o
   0   5  -2       30.57       28.16      1.67 o
   1   5  -2       25.35       24.07      2.81 o
  -3   6  -2      118.82      127.93      4.38 o
  -2   6  -2       16.96       17.76      2.62 o
  -1   6  -2       25.82       25.04      2.32 o
   0   0  -1      963.42     1022.12      8.37 o
   0   1  -1      290.09      278.10      1.45 o
   1   1  -1     2990.15     3113.28     41.27 o
  -1   2  -1      432.20      453.01      6.91 o
   0   2  -1       69.70       72.15      1.63 o
   1   2  -1      125.27      129.03      1.56 o
   2   2  -1      503.92      524.97      1.84 o
  -1   3  -1      125.38      127.60      3.08 o
   0   3  -1      691.50      713.82      2.48 o
   1   3  -1       82.25       75.62      1.50 o
   2   3  -1       54.90       53.80      1.43 o
  -2   4  -1     2000.72     1916.94     30.24 o
  -1   4  -1       84.69       72.72      1.77 o
   0   4  -1        8.37        7.33      1.17 o
   1   4  -1      700.53      714.95      7.69 o
   2   4  -1        2.93        6.62      2.22 o
  -2   5  -1       49.42       40.73      1.56 o
  -1   5  -1       96.12       95.67      2.38 o
   0   5  -1       36.47       30.86      2.47 o
   1   5  -1       27.71       25.77      2.58 o
  -2   6  -1        6.21        7.04      1.95 o
  -1   6  -1       34.27       29.93      2.25 o
   0   1   0      323.16      303.99      1.95 o
   1   1   0      115.34      123.65      1.62 o
  -1   2   0      116.01      127.07      2.91 o
   0   2   0       43.62       48.84      0.94 o
   1   2   0      134.74      136.81      1.37 o
   2   2   0      368.34      393.47      4.38 o
  -1   3   0      134.91      126.70      4.01 o
   0   3   0     2883.80     2909.81      2.33 o
   1   3   0       83.56       78.17      1.24 o
   2   3   0       57.27       54.51      1.41 o
   3   3   0      808.53      834.39      6.50 o
  -2   4   0      366.38      380.78      2.77 o
  -1   4   0       83.40       74.93      1.28 o
   0   4   0        1.22        0.91      0.70 o
   1   4   0       74.60       74.65      2.47 o
   2   4   0        0.19        0.48      1.74 o
  -2   5   0       57.28       50.07      1.52 o
  -1   5   0       74.07       69.83      2.57 o
   0   5   0       40.56       32.20      2.36 o
   1   5   0       32.86       28.13      2.53 o
  -3   6   0      808.81      816.24     10.78 o
  -2   6   0        0.27        0.66      1.57 o
  -1   6   0       32.82       30.37      2.20 o
  -3   7   0       20.47       16.62      2.88 o
   0   0   1      970.66     1005.04      8.25 o
   0   1   1      289.22      275.52      1.24 o
   1   1   1      441.87      456.97      1.60 o
  -1   2   1     2994.78     3083.51     32.65 o
   0   2   1       71.39       72.75      1.42 o
   1   2   1      124.91      124.85      1.58 o
   2   2   1     1998.81     1933.23     10.20 o
  -1   3   1      124.85      115.44      3.12 o
   0   3   1      699.10      720.08      3.79 o
   1   3   1       84.44       75.76      1.44 o
   2   3   1       49.19       45.97      1.00 o
   3   3   1      166.34      168.58      3.52 o
  -2   4   1      508.02      512.89      6.42 o
  -1   4   1       81.87       74.89      0.90 o
   0   4   1        8.96        8.11      0.80 o
   1   4   1       98.34      101.04      2.80 o
   2   4   1        6.64        7.01      2.10 o
  -2   5   1       54.78       49.86      1.15 o
  -1   5   1      701.92      713.49      3.86 o
   0   5   1       36.35       33.68      3.16 o
   1   5   1       34.22       32.87      2.97 o
  -3   6   1      183.80      156.09      3.42 o
  -2   6   1        3.23        4.42      1.43 o
  -1   6   1       27.49       25.91      2.11 o
  -3   7   1       24.57       19.92      4.67 o
   0   0   2     2457.97     2397.13     18.35 o
   0   1   2      181.94      178.12      1.01 o
   1   1   2      356.56      344.36      2.46 o
  -1   2   2     1906.10     2151.24      4.68 o
   0   2   2      129.77      124.88      1.23 o
   1   2   2       84.98       79.27      0.78 o
   2   2   2      214.46      198.58      5.08 o
  -1   3   2      102.03       99.08      2.13 o
   0   3   2      336.05      313.01      4.14 o
   1   3   2       72.38       66.43      1.19 o
   2   3   2       43.11       39.57      0.90 o
   3   3   2      118.36      117.91      2.73 o
  -2   4   2      457.06      462.36      2.33 o
  -1   4   2       55.58       49.52      0.90 o
   0   4   2       43.64       43.38      0.97 o
   1   4   2      206.16      209.74      4.37 o
   2   4   2       17.57       17.51      1.42 o
  -2   5   2       41.80       39.54      1.15 o
  -1   5   2      286.16      289.72      3.08 o
   0   5   2       30.36       28.61      1.63 o
   1   5   2       25.64       26.65      1.81 o
  -3   6   2      125.34      128.07      2.83 o
  -2   6   2       22.46       24.01      1.51 o
  -1   6   2       25.11       27.61      1.89 o
   0   0   3      371.98      381.17      2.63 o
   0   1   3       84.29       82.20      1.15 o
   1   1   3      182.05      194.39      3.12 o
  -1   2   3     2009.59     2035.41      3.01 o
   0   2   3      186.29      177.80      1.91 o
   1   2   3       51.60       47.32      0.80 o
   2   2   3     1465.10     1399.87      6.98 o
  -1   3   3       54.05       54.18      0.94 o
   0   3   3      192.64      201.43      2.90 o
   1   3   3       39.18       36.46      0.90 o
   2   3   3       25.58       25.88      1.23 o
   3   3   3       80.29       85.66      5.35 o
  -2   4   3       35.62       38.87      1.25 o
  -1   4   3       32.93       29.93      0.94 o
   0   4   3       56.32       54.71      1.02 o
   1   4   3       24.25       24.41      1.57 o
   2   4   3       32.45       33.46      2.03 o
  -2   5   3       32.43       32.68      1.11 o
  -1   5   3      513.38      518.55      3.24 o
   0   5   3       22.17       22.46      1.73 o
   1   5   3       21.15       19.89      2.13 o
  -3   6   3       95.42      103.34      2.28 o
  -2   6   3       31.23       33.35      1.66 o
  -1   6   3       11.96       14.78      4.15 o
   0   0   4      407.82      445.81      3.13 o
   0   1   4       47.78       45.83      0.71 o
   1   1   4     2015.43     1991.66      7.68 o
  -1   2   4     1025.22     1074.64      5.22 o
   0   2   4      173.03      164.40      2.64 o
   1   2   4       27.28       25.38      0.87 o
   2   2   4      260.60      262.57      6.73 o
  -1   3   4       35.17       36.79      0.89 o
   0   3   4      115.02      112.95      1.64 o
   1   3   4       30.28       28.79      0.99 o
   2   3   4       14.36       16.03      1.40 o
   3   3   4       42.33       46.89      3.30 o
  -2   4   4     1184.23     1187.07     10.76 o
  -1   4   4       20.99       20.72      1.12 o
   0   4   4       80.43       79.97      1.41 o
   1   4   4      609.58      619.86      4.38 o
   2   4   4       41.82       42.44      2.26 o
  -2   5   4       15.93       17.24      1.10 o
  -1   5   4      323.21      332.62      3.62 o
   0   5   4       10.69       14.68      1.87 o
  -3   6   4       53.34       57.08      2.19 o
  -2   6   4       39.89       41.10      1.98 o
   0   0   5      619.69      560.85      3.89 o
   0   1   5       26.98       24.72      0.76 o
   1   1   5     1658.26     1626.86     10.41 o
  -1   2   5      210.12      206.64      4.98 o
   0   2   5      192.38      183.30      2.42 o
   1   2   5       19.48       17.78      0.82 o
   2   2   5       72.38       70.25      1.68 o
  -1   3   5       25.38       27.31      1.18 o
   0   3   5      580.19      593.15      4.75 o
   1   3   5       17.86       18.52      1.12 o
   2   3   5       14.58       14.26      1.53 o
   3   3   5      218.59      216.49      4.58 o
  -2   4   5      513.17      524.81      3.15 o
  -1   4   5       11.52       11.52      1.22 o
   0   4   5       81.34       79.59      1.59 o
   1   4   5      524.29      512.61      4.78 o
   2   4   5       44.31       36.66      4.03 o
  -2   5   5       15.32       15.75      1.39 o
  -1   5   5       66.82       73.25      2.87 o
  -3   6   5      236.31      244.25      4.81 o
  -2   6   5       49.57       46.83      4.27 o
   0   0   6      703.40      603.37      4.59 o
   0   1   6       18.57       15.80      0.86 o
   1   1   6       92.95       91.40      3.01 o
  -1   2   6      381.48      379.34      7.76 o
   0   2   6      152.94      146.45      3.23 o
   1   2   6       16.02       13.88      0.93 o
   2   2   6       83.87       84.28      2.45 o
  -1   3   6       13.53       14.62      1.19 o
   0   3   6      511.57      532.98      4.52 o
   1   3   6       10.92        8.50      1.27 o
   2   3   6        8.03        9.06      1.91 o
  -2   4   6       99.83       99.74      3.16 o
  -1   4   6       12.18       11.33      1.37 o
   0   4   6       79.37       73.10      1.75 o
   1   4   6       35.74       38.67      4.30 o
  -2   5   6        9.85       10.95      1.52 o
  -1   5   6      146.17      140.71      3.11 o
   0   0   7      364.19      321.19      4.16 o
   0   1   7       13.00       10.16      0.98 o
   1   1   7      356.76      365.02      2.70 o
  -1   2   7       57.09       65.06      2.84 o
   0   2   7       90.67       81.66      2.34 o
   1   2   7       10.25        9.40      1.28 o
   2   2   7       39.42       44.10      2.09 o
  -1   3   7        9.75       10.54      1.36 o
   0   3   7      185.47      185.95      1.92 o
   1   3   7        7.23        6.01      1.44 o
   2   3   7        6.52        6.75      3.63 o
  -2   4   7      114.67      119.59      8.55 o
  -1   4   7        8.82        9.32      1.54 o
   0   4   7       49.76       39.04      2.78 o
   0   0   8      544.40      506.09      5.50 o
   0   1   8       10.47        8.62      1.21 o
   1   1   8       31.93       34.46      3.16 o
  -1   2   8      183.56      185.81      3.02 o
   0   2   8       53.75       50.16      1.42 o
   1   2   8        8.77        8.53      1.47 o
   2   2   8       42.51       34.94      3.93 o
  -1   3   8        7.80        6.58      1.55 o
   0   3   8      441.03      432.82      4.65 o
   1   3   8        4.97        0.36      3.91 o
   0   0   9       25.50       26.43      3.57 o
   0   1   9       15.84       12.51      1.35 o
   1   1   9      158.71      168.01      4.64 o
  -1   2   9      542.04      610.02      7.20 o
   0   2   9       34.62       31.69      3.12 o