# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
data_touretite 
_shelx_title ' Kenolondonite in P-43m #215' 
_shelx_refln_list_code          4 
_shelx_F_calc_maximum      125.92 
_exptl_crystal_F_000       364.20 
_reflns_d_resolution_high  0.7386 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 'y, -x, -z' 
 '-x, -y, z' 
 '-y, x, -z' 
 '-x, z, -y' 
 'x, -y, -z' 
 '-x, -z, y' 
 '-z, -y, x' 
 '-x, y, -z' 
 'z, -y, -x' 
 'z, x, y' 
 'y, z, x' 
 '-y, -z, x' 
 'z, -x, -y' 
 '-y, z, -x' 
 '-z, -x, y' 
 '-z, x, -y' 
 'y, -z, -x' 
 '-y, -x, z' 
 'y, x, z' 
 'x, -z, -y' 
 'x, z, y' 
 '-z, y, -x' 
 'z, y, x' 
 
_cell_length_a     7.3120 
_cell_length_b     7.3120 
_cell_length_c     7.3120 
_cell_angle_alpha  90.000 
_cell_angle_beta   90.000 
_cell_angle_gamma  90.000 
 
_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   1     1181.38      869.38      5.65 o 
  -1   1   1       29.82       23.50      1.21 o 
   0   1   1        3.09       11.87      0.43 o 
   1   1   1       32.76       25.43      0.88 o 
   0   0   2      297.32      417.91      4.37 o 
  -1   1   2     2323.52     2725.96     12.12 o 
   0   1   2      378.42      402.87      1.88 o 
   1   1   2     2271.52     2681.79     11.28 o 
  -2   2   2     9897.57    10761.59    114.99 o 
  -1   2   2      296.26      254.81      2.60 o 
   0   2   2       91.70      123.00      1.66 o 
   1   2   2      319.63      273.03      2.39 o 
   2   2   2    10136.34    10903.62     89.24 o 
   0   0   3     3753.24     3301.01     21.56 o 
  -1   1   3     1121.04     1049.08      7.33 o 
   0   1   3      148.27      152.50      1.43 o 
   1   1   3     1141.21     1073.27      6.76 o 
  -2   2   3      176.68      148.47      2.62 o 
  -1   2   3      905.52     1109.12      5.75 o 
   0   2   3       46.21       47.76      0.90 o 
   1   2   3      843.35     1054.27      5.41 o 
   2   2   3      178.51      151.42      2.29 o 
  -3   3   3      982.97      893.15     19.71 o 
  -2   3   3      918.37     1063.38      9.94 o 
  -1   3   3      143.50      155.99      2.45 o 
   0   3   3     1714.83     1815.36     11.50 o 
   1   3   3      129.24      132.77      2.60 o 
   2   3   3      881.19     1032.42      7.58 o 
   3   3   3      984.82      906.40     11.78 o 
   0   0   4     9783.05    10574.14     69.91 o 
  -1   1   4      728.91      867.38      7.26 o 
   0   1   4     1688.54     1530.19      7.25 o 
   1   1   4      783.74      918.84      6.32 o 
  -2   2   4      296.15      283.37      4.07 o 
  -1   2   4      183.00      167.20      2.00 o 
   0   2   4      198.42      221.88      2.52 o 
   1   2   4      163.01      147.05      1.99 o 
   2   2   4      325.76      313.23      4.36 o 
  -3   3   4      709.64      752.68      8.86 o 
  -2   3   4      176.08      173.05      2.52 o 
  -1   3   4      550.86      546.62      3.98 o 
   0   3   4      447.60      434.39      3.91 o 
   1   3   4      600.52      592.63      4.48 o 
   2   3   4      163.77      151.74      2.22 o 
   3   3   4      730.78      783.83      9.71 o 
  -4   4   4     1532.36     1588.06     68.96 o 
  -3   4   4      968.27      863.69     14.58 o 
  -2   4   4      166.77      177.03      4.67 o 
  -1   4   4      202.28      188.68      4.03 o 
   0   4   4    15856.76    15012.59    112.85 o 
   1   4   4      208.29      195.39      3.24 o 
   2   4   4      151.09      157.79      3.75 o 
   3   4   4      971.56      869.45     10.27 o 
   4   4   4     1537.44     1686.45     27.67 o 
   0   0   5      707.07      626.40      8.23 o 
  -1   1   5      684.41      598.17      6.50 o 
   0   1   5       75.92       67.41      1.32 o 
   1   1   5      653.28      568.67      6.11 o 
  -2   2   5      339.04      318.61      4.94 o 
  -1   2   5      203.65      214.54      2.89 o 
   0   2   5       92.97       71.08      1.73 o 
   1   2   5      220.61      232.12      2.47 o 
   2   2   5      311.04      292.65      4.73 o 
  -3   3   5      264.20      250.11      9.04 o 
  -2   3   5      529.21      559.45      6.34 o 
  -1   3   5        2.51        5.98      0.57 o 
   0   3   5        0.67        6.63      0.69 o 
   1   3   5        1.28        4.05      0.61 o 
   2   3   5      548.04      562.19      5.38 o 
   3   3   5      255.31      235.19      5.15 o 
  -4   4   5      245.10      221.94      7.74 o 
  -3   4   5      194.89      195.18      4.66 o 
  -2   4   5      134.22      128.42      3.21 o 
  -1   4   5      429.38      443.46      5.46 o 
   0   4   5       67.56       52.10      1.76 o 
   1   4   5      392.70      397.94      4.49 o 
   2   4   5      146.88      132.57      2.60 o 
   3   4   5      175.60      172.48      3.10 o 
   4   4   5      241.12      225.31      5.85 o 
  -5   5   5      318.16      357.51     18.74 o 
  -4   5   5      185.16      175.71      7.18 o 
  -3   5   5      205.86      190.27      6.50 o 
  -2   5   5      199.53      193.44      6.37 o 
  -1   5   5       67.58       62.36      3.17 o 
   0   5   5       17.81        9.10      1.62 o 
   1   5   5       80.61       76.62      2.96 o 
   2   5   5      207.04      194.54      5.40 o 
   3   5   5      217.95      198.59      5.32 o 
   4   5   5      201.70      198.67      6.91 o 
   5   5   5      304.12      333.51     17.73 o 
   0   0   6      383.20      417.80      8.69 o 
  -1   1   6      374.63      403.40      6.04 o 
   0   1   6        1.89        2.97      0.59 o 
   1   1   6      411.27      440.45      7.14 o 
  -2   2   6     1591.80     1588.19     15.70 o 
  -1   2   6      145.50      130.01      2.49 o 
   0   2   6       46.67       33.42      1.32 o 
   1   2   6      132.96      116.74      2.51 o 
   2   2   6     1533.70     1554.63     15.12 o 
  -3   3   6      222.59      197.57      6.09 o 
  -2   3   6       29.22       26.33      1.63 o 
  -1   3   6      741.46      741.84      7.24 o 
   0   3   6      228.26      215.29      3.61 o 
   1   3   6      758.40      761.40      7.12 o 
   2   3   6       27.06       20.95      1.26 o 
   3   3   6      245.72      225.59      5.55 o 
  -4   4   6      142.53      140.37      5.94 o 
  -3   4   6       20.05       18.99      1.70 o 
  -2   4   6      119.29      123.16      3.77 o 
  -1   4   6      147.03      149.31      3.69 o 
   0   4   6        1.20        2.18      0.88 o 
   1   4   6      155.78      158.72      3.37 o 
   2   4   6      104.08      110.59      2.77 o 
   3   4   6       24.24       24.19      1.43 o 
   4   4   6      151.02      148.08      4.94 o 
  -5   5   6        8.06       15.79      5.24 o 
  -4   5   6       40.37       46.62      2.80 o 
  -3   5   6      163.52      190.29      5.05 o 
  -2   5   6      109.95       93.17      3.42 o 
  -1   5   6      483.17      509.91      7.31 o 
   0   5   6       51.80       63.43      2.58 o 
   1   5   6      478.96      498.33      7.13 o 
   2   5   6      121.73      115.87      3.03 o 
   3   5   6      148.52      173.10      4.09 o 
   4   5   6       35.68       42.37      2.29 o 
   5   5   6       10.43       18.96      3.22 o 
  -4   6   6       75.21       63.08      7.82 o 
  -3   6   6       56.16       57.25      4.42 o 
  -2   6   6      614.78      604.01     13.87 o 
  -1   6   6       21.64       19.89      3.06 o 
   0   6   6        1.25        4.95      1.55 o 
   1   6   6       26.41       22.35      2.46 o 
   2   6   6      636.62      628.67     11.49 o 
   3   6   6       56.21       60.93      4.09 o 
   4   6   6       81.62       83.70      6.13 o 
   5   6   6       49.62       35.33      8.32 o 
   0   0   7      349.47      402.08      8.35 o 
  -1   1   7       66.29       68.66      3.14 o 
   0   1   7      327.44      342.21      4.12 o 
   1   1   7       74.65       79.40      3.10 o 
  -2   2   7       47.16       40.32      2.28 o 
  -1   2   7      262.09      250.44      3.67 o 
   0   2   7       57.39       50.73      1.75 o 
   1   2   7      272.19      261.68      4.38 o 
   2   2   7       52.90       42.19      2.69 o 
  -3   3   7      172.80      157.17      5.70 o 
  -2   3   7      117.24      117.90      3.79 o 
  -1   3   7      309.46      310.06      5.08 o 
   0   3   7     1198.64     1204.09     11.53 o 
   1   3   7      309.27      306.85      5.47 o 
   2   3   7      125.98      130.08      3.41 o 
   3   3   7      178.63      171.51      5.87 o 
  -4   4   7      134.10      123.16      5.85 o 
  -3   4   7      628.96      678.96      9.34 o 
  -2   4   7        1.24        6.29      1.26 o 
  -1   4   7      239.12      240.25      5.37 o 
   0   4   7      673.65      673.38      8.05 o 
   1   4   7      232.36      232.94      4.77 o 
   2   4   7        2.83        4.36      0.98 o 
   3   4   7      618.91      653.62      7.96 o 
   4   4   7      134.02      124.28      5.14 o 
  -4   5   7       46.98       32.12      4.04 o 
  -3   5   7       31.51       39.95      2.62 o 
  -2   5   7       91.29      114.65      4.45 o 
  -1   5   7       86.51      100.07      3.89 o 
   0   5   7       13.04       10.85      1.44 o 
   1   5   7       88.51       95.25      3.26 o 
   2   5   7       84.13      108.66      3.51 o 
   3   5   7       27.24       30.28      1.98 o 
   4   5   7       54.70       46.66      4.27 o 
  -3   6   7      125.91      130.98     15.66 o 
  -2   6   7       39.26       60.68      6.68 o 
  -1   6   7       70.92       83.25      4.87 o 
   0   6   7       31.60       24.82      2.39 o 
   1   6   7       62.39       78.45      3.84 o 
   2   6   7       35.88       43.41      3.83 o 
   3   6   7      123.59      120.37     10.75 o 
   0   7   7     1146.94     1083.64     50.05 o 
   0   0   8     5746.15     5707.72     70.55 o 
  -1   1   8      739.44      751.66     12.05 o 
   0   1   8       75.82       80.73      2.77 o 
   1   1   8      700.11      709.81     12.53 o 
  -2   2   8      169.42      186.29      6.43 o 
  -1   2   8      136.65      148.65      3.79 o 
   0   2   8       46.05       40.87      1.95 o 
   1   2   8      148.61      157.12      3.79 o 
   2   2   8      154.50      172.50      6.30 o 
  -3   3   8      323.15      328.37      9.63 o 
  -2   3   8       43.56       40.42      2.27 o 
  -1   3   8      345.32      334.66      6.61 o 
   0   3   8      337.76      360.16      6.27 o 
   1   3   8      326.88      319.55      6.01 o 
   2   3   8       50.29       55.90      2.59 o 
   3   3   8      300.69      297.77     10.19 o 
  -4   4   8     2800.05     2834.34     90.26 o 
  -3   4   8       68.58       64.78      4.21 o 
  -2   4   8      123.76      118.00      4.34 o 
  -1   4   8      209.56      220.85      5.70 o 
   0   4   8      348.89      371.14      6.64 o 
   1   4   8      206.03      214.97      5.05 o 
   2   4   8      133.78      119.71      3.79 o 
   3   4   8       66.86       58.46      3.57 o 
   4   4   8     2797.89     2721.96     83.98 o 
  -3   5   8      362.44      265.93     22.48 o 
  -2   5   8      104.64      118.76      7.45 o 
  -1   5   8      380.38      385.86     17.12 o 
   0   5   8      100.08      102.60      5.80 o 
   1   5   8      397.60      407.59     10.75 o 
   2   5   8       97.34      116.50      6.76 o 
   3   5   8      381.50      308.17     24.47 o 
   0   0   9        3.01        4.30      3.48 o 
  -1   1   9       20.67       17.60      2.34 o 
   0   1   9       31.25       27.77      1.95 o 
   1   1   9       25.77       24.43      3.19 o 
  -2   2   9      122.23      115.18     12.77 o 
  -1   2   9      104.01      101.93      4.76 o 
   0   2   9       16.04       19.97      2.14 o 
   1   2   9      107.64      110.58      4.65 o 
   2   2   9      132.19      141.90      8.38 o 
  -2   3   9       64.97       77.31      8.85 o 
  -1   3   9       64.29       73.78      8.55 o 
   0   3   9        7.44       11.96      3.09 o 
   1   3   9       69.05       69.65      5.18 o 
   2   3   9       61.47       69.69      6.14 o 
  -1   4   9       95.40       83.96     12.86 o 
   1   4   9      104.42      116.50     14.88 o