# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
data_shelx 
_shelx_title ' claringullite_x5_100119 in P6(3)/mmc' 
_shelx_refln_list_code          4 
_shelx_F_calc_maximum      178.77 
_exptl_crystal_F_000       392.00 
_reflns_d_resolution_high  0.6699 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 '-x, -y, z+1/2' 
 'y, -x+y, z+1/2' 
 'x-y, x, z+1/2' 
 'y, x, -z' 
 'x-y, -y, -z' 
 '-x, -x+y, -z' 
 '-y, -x, -z+1/2' 
 '-x+y, y, -z+1/2' 
 'x, x-y, -z+1/2' 
 '-x, -y, -z' 
 'y, -x+y, -z' 
 'x-y, x, -z' 
 'x, y, -z-1/2' 
 '-y, x-y, -z-1/2' 
 '-x+y, -x, -z-1/2' 
 '-y, -x, z' 
 '-x+y, y, z' 
 'x, x-y, z' 
 'y, x, z-1/2' 
 'x-y, -y, z-1/2' 
 '-x, -x+y, z-1/2' 
 
_cell_length_a     6.6698 
_cell_length_b     6.6698 
_cell_length_c     9.1780 
_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     6975.05     7094.96    138.56 o 
  -1   2   0      255.66      327.30      5.10 o 
   0   2   0     9239.77     9431.35    117.76 o 
  -1   3   0      696.67      633.53      5.44 o 
   0   3   0      227.89      254.31      4.05 o 
  -2   4   0    31959.47    31141.58    469.97 o 
  -1   4   0     2293.15     2295.98     15.25 o 
   0   4   0     7903.72     7765.29     71.78 o 
  -2   5   0     2538.40     2583.68     19.83 o 
  -1   5   0       89.74       86.06      2.56 o 
   0   5   0      100.24       95.12      4.56 o 
  -3   6   0       39.93       39.50      3.09 o 
  -2   6   0     5985.68     6078.78     55.35 o 
  -1   6   0     1254.85     1252.62     16.07 o 
   0   6   0     5014.61     5112.59     73.50 o 
  -3   7   0      161.66      167.42      5.11 o 
  -2   7   0      490.25      489.28      9.84 o 
  -1   7   0       90.79      101.35      4.75 o 
   0   7   0     1052.58     1026.35     24.88 o 
  -4   8   0     2945.91     3023.82     51.98 o 
  -3   8   0      360.18      339.80      8.98 o 
  -2   8   0     2966.86     2918.09     36.90 o 
  -1   8   0       32.19       32.66      3.01 o 
   0   8   0     2336.21     2306.84     53.75 o 
  -4   9   0      211.55      222.17      8.03 o 
  -3   9   0      219.49      221.26      8.19 o 
  -2   9   0        5.09       11.46      2.36 o 
  -1   9   0      458.03      419.16     24.05 o 
   0   1   1     1601.16     1634.19     24.59 o 
   0   2   1      291.53      343.41      3.46 o 
  -1   3   1       56.94       49.31      0.82 o 
   0   3   1      235.26      252.87      3.10 o 
  -1   4   1        0.54        1.71      0.29 o 
   0   4   1      281.06      279.56      4.10 o 
  -2   5   1       24.28       23.44      0.88 o 
  -1   5   1      251.27      256.96      3.33 o 
   0   5   1        2.07        1.62      0.80 o 
  -2   6   1       24.77       23.32      1.26 o 
  -1   6   1      443.49      454.96      5.84 o 
   0   6   1      333.76      323.20      7.40 o 
  -3   7   1       93.44       96.53      2.79 o 
  -2   7   1        0.64        1.48      1.01 o 
  -1   7   1       32.34       29.54      1.79 o 
   0   7   1      137.11      138.06      5.77 o 
  -3   8   1      184.39      185.26      4.82 o 
  -2   8   1      184.72      190.34      5.07 o 
  -1   8   1      123.05      128.74      4.47 o 
   0   8   1        6.49        6.06      2.33 o 
  -4   9   1       34.08       34.22      2.38 o 
  -3   9   1       33.11       34.61      2.23 o 
  -2   9   1        6.37        3.54      1.98 o 
  -1   9   1      126.82      117.54     30.19 o 
   0   0   2     8825.78     7938.96    375.86 o 
   0   1   2      897.99      918.44      8.96 o 
  -1   2   2    16579.28    16873.91    136.80 o 
   0   2   2    19478.46    19389.94    143.94 o 
  -1   3   2      229.55      219.80      1.94 o 
   0   3   2     9165.29     9222.15     50.70 o 
  -2   4   2     5826.40     5834.19     49.47 o 
  -1   4   2     1326.92     1332.95      7.18 o 
   0   4   2    11450.53    11561.08     74.12 o 
  -2   5   2      905.97      915.98      6.95 o 
  -1   5   2     2527.92     2549.69     16.01 o 
   0   5   2      564.92      569.81      8.36 o 
  -3   6   2     1129.49     1147.65     14.29 o 
  -2   6   2     4359.31     4499.34     27.99 o 
  -1   6   2      248.13      242.17      4.04 o 
   0   6   2     2938.42     3003.87     30.61 o 
  -3   7   2      224.73      229.77      4.55 o 
  -2   7   2      916.74      912.92     10.42 o 
  -1   7   2     1019.93     1027.78     11.23 o 
   0   7   2      138.48      138.16      5.94 o 
  -4   8   2     1991.26     2042.47     27.41 o 
  -3   8   2      690.05      686.65      9.79 o 
  -2   8   2     3342.37     3391.42     29.14 o 
  -1   8   2      178.94      171.99      5.27 o 
   0   8   2      675.50      681.84     16.16 o 
  -4   9   2      187.86      190.32      5.69 o 
  -3   9   2      316.28      327.85      7.83 o 
  -2   9   2      405.66      392.66      8.88 o 
   0   1   3      142.60      187.88      2.92 o 
   0   2   3     2902.30     2919.35     18.15 o 
  -1   3   3       13.00       13.51      0.48 o 
   0   3   3     1435.59     1482.62     12.87 o 
  -1   4   3       15.36       16.32      0.68 o 
   0   4   3       43.53       39.37      1.51 o 
  -2   5   3      640.19      633.09      5.59 o 
  -1   5   3       31.73       32.02      1.19 o 
   0   5   3       40.78       46.55      2.21 o 
  -2   6   3       50.83       48.53      1.79 o 
  -1   6   3       27.43       28.22      1.38 o 
   0   6   3        5.27        7.21      1.53 o 
  -3   7   3      189.17      189.38      4.26 o 
  -2   7   3      527.00      521.41      7.24 o 
  -1   7   3        4.13        3.43      1.01 o 
   0   7   3      539.49      578.14     12.27 o 
  -3   8   3       43.65       35.18      2.15 o 
  -2   8   3      182.55      178.18      5.11 o 
  -1   8   3      103.95      110.34      4.17 o 
   0   8   3      182.44      176.90      7.35 o 
  -4   9   3      109.34      120.00      4.62 o 
  -3   9   3       30.33       30.33      2.37 o 
  -2   9   3       28.19       25.68      3.21 o 
   0   0   4    25519.46    27465.73    520.23 o 
   0   1   4     3579.65     3170.97     27.24 o 
  -1   2   4      985.60      965.50      8.20 o 
   0   2   4    12971.87    12508.90     95.06 o 
  -1   3   4     3870.09     3788.21     17.80 o 
   0   3   4      448.05      454.32      5.50 o 
  -2   4   4    12582.24    12853.08    101.33 o 
  -1   4   4      735.85      718.12      5.62 o 
   0   4   4     5222.77     5257.11     37.96 o 
  -2   5   4      578.17      588.70      6.01 o 
  -1   5   4       26.84       27.28      1.14 o 
   0   5   4      911.64      907.82     11.17 o 
  -3   6   4      336.62      339.06      7.23 o 
  -2   6   4     5141.03     5164.52     31.96 o 
  -1   6   4      700.29      702.20      7.71 o 
   0   6   4     4156.27     4219.74     47.82 o 
  -3   7   4      644.47      660.12      9.42 o 
  -2   7   4       40.55       38.28      1.96 o 
  -1   7   4       16.96       18.05      1.52 o 
   0   7   4      341.56      326.43      9.47 o 
  -4   8   4     2848.72     2887.86     38.76 o 
  -3   8   4       24.10       23.34      1.98 o 
  -2   8   4     1027.19     1030.04     13.65 o 
  -1   8   4      299.58      312.19      7.63 o 
   0   8   4     2746.62     2724.02     62.90 o 
  -4   9   4      186.06      171.80      5.57 o 
  -3   9   4       64.95       66.29      4.82 o 
  -2   9   4       35.43       41.00      8.45 o 
   0   1   5      402.12      367.70      5.91 o 
   0   2   5       27.96       23.81      1.17 o 
  -1   3   5       49.81       51.14      1.37 o 
   0   3   5       49.12       52.83      2.07 o 
  -1   4   5        0.49        2.00      0.59 o 
   0   4   5       83.52       85.68      3.18 o 
  -2   5   5       24.06       24.06      1.21 o 
  -1   5   5      160.10      169.00      3.27 o 
   0   5   5        1.71        1.07      1.06 o 
  -2   6   5       23.54       18.88      1.33 o 
  -1   6   5      187.22      175.96      4.00 o 
   0   6   5      164.07      158.88      5.78 o 
  -3   7   5       39.30       38.65      2.11 o 
  -2   7   5        0.13       -1.13      1.13 o 
  -1   7   5       40.43       37.73      2.17 o 
   0   7   5      240.36      234.74      8.20 o 
  -3   8   5       75.82       74.46      3.34 o 
  -2   8   5      144.91      150.25      5.05 o 
  -1   8   5      128.70      129.97      4.88 o 
   0   8   5        0.26        0.37      3.94 o 
  -4   9   5       77.10       77.11      5.35 o 
  -3   9   5       68.05       88.85     23.19 o 
   0   0   6       21.31       20.80      6.09 o 
   0   1   6      108.56       98.01      3.38 o 
  -1   2   6     5076.96     4733.98     42.95 o 
   0   2   6    12365.17    11891.34    104.08 o 
  -1   3   6      949.66      923.24      8.22 o 
   0   3   6     2122.34     2053.77     21.13 o 
  -2   4   6      956.81      944.59     11.49 o 
  -1   4   6      217.92      213.77      3.64 o 
   0   4   6     5651.31     5728.48     49.82 o 
  -2   5   6       34.64       33.05      1.60 o 
  -1   5   6     1187.47     1181.01     11.00 o 
   0   5   6     1847.86     1819.35     21.17 o 
  -3   6   6     1590.77     1558.27     20.13 o 
  -2   6   6     2713.58     2701.56     21.30 o 
  -1   6   6       59.01       59.03      2.43 o 
   0   6   6     1781.13     1801.44     25.38 o 
  -3   7   6      439.15      449.48      7.88 o 
  -2   7   6      179.84      165.71      4.59 o 
  -1   7   6      458.37      463.06      8.70 o 
   0   7   6        0.43       -1.95      1.95 o 
  -4   8   6     1452.61     1442.87     25.13 o 
  -3   8   6      145.20      142.16      4.93 o 
  -2   8   6     1151.90     1147.65     16.66 o 
  -1   8   6      362.62      359.45     16.50 o 
   0   1   7      659.44      624.51     11.68 o 
   0   2   7       41.95       38.40      2.20 o 
  -1   3   7        2.90        1.73      0.78 o 
   0   3   7       50.59       39.03      2.58 o 
  -1   4   7        2.05        2.13      0.87 o 
   0   4   7      138.31      132.12      4.67 o 
  -2   5   7       95.09       92.33      2.97 o 
  -1   5   7       77.44       70.79      2.47 o 
   0   5   7       43.80       40.33      2.71 o 
  -2   6   7        9.18        9.66      1.29 o 
  -1   6   7      346.90      341.66      6.24 o 
   0   6   7      230.50      228.97      7.52 o 
  -3   7   7      129.61      117.78      4.69 o 
  -2   7   7       14.35       11.40      1.46 o 
  -1   7   7        1.32        0.20      1.45 o 
   0   7   7        4.85        5.67      2.49 o 
  -3   8   7      133.91      134.83      5.33 o 
  -2   8   7      105.27       95.76      9.12 o 
   0   0   8    11636.74    12695.67    322.41 o 
   0   1   8     1260.14     1195.70     19.16 o 
  -1   2   8      292.32      289.00      7.30 o 
   0   2   8     2546.88     2394.61     34.12 o 
  -1   3   8      935.33      913.72     10.34 o 
   0   3   8       74.85       72.17      3.82 o 
  -2   4   8     5220.81     5208.03     52.50 o 
  -1   4   8      386.41      382.36      6.57 o 
   0   4   8     1603.89     1614.12     22.56 o 
  -2   5   8      356.77      356.71      6.84 o 
  -1   5   8        5.33        4.64      1.34 o 
   0   5   8      119.86      113.23      5.07 o 
  -3   6   8       30.00       25.22      2.99 o 
  -2   6   8     1853.63     1876.46     19.90 o 
  -1   6   8      380.24      373.46      7.17 o 
   0   6   8     1595.53     1610.25     25.47 o 
  -3   7   8      205.70      197.76      6.22 o 
  -2   7   8       41.59       39.46      2.82 o 
  -1   7   8        4.18        6.97      1.55 o 
  -3   8   8       30.68       43.89     15.43 o 
   0   1   9        2.07        1.03      1.31 o 
   0   2   9      364.66      379.12      9.55 o 
  -1   3   9       35.15       40.37      2.28 o 
   0   3   9      123.97      115.13      5.35 o 
  -1   4   9        0.34        0.53      1.26 o 
   0   4   9        2.25       -0.27      1.80 o 
  -2   5   9      311.34      310.19      7.18 o 
  -1   5   9        3.60        2.09      1.31 o 
   0   5   9        7.57        5.70      1.97 o 
  -2   6   9       17.27       15.06      1.98 o 
  -1   6   9        4.61        4.36      1.41 o 
   0   6   9        6.60        5.63      2.51 o 
  -3   7   9       11.32       10.69      2.73 o 
  -2   7   9       70.44       73.16      6.92 o 
   0   0  10      677.17      674.87     31.13 o 
   0   1  10       13.70       12.21      1.90 o 
  -1   2  10     2006.33     2069.25     29.69 o 
   0   2  10     1927.94     1984.47     29.14 o 
  -1   3  10       10.46        9.77      1.51 o 
   0   3  10     1477.61     1454.79     25.44 o 
  -2   4  10      648.84      662.22     19.19 o 
  -1   4  10      148.30      150.78      4.78 o 
   0   4  10     1723.35     1735.42     28.64 o 
  -2   5  10      134.44      138.88      5.17 o 
  -1   5  10      432.41      429.39      8.63 o 
   0   5  10       10.51        9.78      2.43 o 
  -3   6  10      104.50      104.67      6.83 o 
  -2   6  10      626.74      648.06     12.67 o 
  -1   6  10       27.73       25.51      3.10 o 
   0   1  11       73.30       73.67      4.66 o 
   0   2  11       33.72       40.58      3.65 o 
  -1   3  11        1.03        1.79      1.47 o 
   0   3  11       26.17       24.37      3.63 o 
  -1   4  11        4.51        5.58      1.58 o 
   0   4  11       11.29        7.15      2.91 o 
  -2   5  11        0.25        0.09      1.76 o 
  -1   5  11        2.40        0.95      1.91 o 
   0   0  12     4137.26     4316.26    125.33 o 
   0   1  12      389.57      390.14     11.43 o 
  -1   2  12       99.07      101.90      5.68 o 
   0   2  12      240.71      255.34     11.54 o 
  -1   3  12      103.27      102.19      4.32 o 
   0   3  12        6.08        9.42      2.82 o 
  -2   4  12     1758.80     1938.46     41.28 o 
  -1   4  12      158.57      168.71      9.29 o 
   0   1  13      103.70      115.47      6.28 o 
   0   2  13        6.40       10.87      3.77 o 
  -1   3  13       13.83        1.01      7.17 o