#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag
#
data_I
_shelx_title 'TbScO3'
_shelx_refln_list_code          4
_shelx_F_calc_maximum      253.16
_exptl_crystal_F_000       426.14
_reflns_d_resolution_high  0.7302
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 'x+1/2, -y+1/2, -z+1/2'
 '-x, y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 '-x-1/2, y-1/2, z-1/2'
 'x, -y-1/2, z'
 
_cell_length_a     5.7233
_cell_length_b     7.9147
_cell_length_c     5.4543
_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
   2   0   0    39372.83    46947.98  10091.57 o
   4   0   0     3384.04     3361.02     74.43 o
   6   0   0     1747.22     1733.20     43.92 o
   2   1   0    13544.70    12407.68    412.11 o
   4   1   0    23473.71    24993.93   1915.15 o
   6   1   0     5850.53     5734.98     78.81 o
   0   2   0    20745.56    23212.30    996.57 o
   2   2   0    14905.94    15591.61    659.49 o
   4   2   0     1036.38     1002.17     48.21 o
   6   2   0    11691.60    12318.60    273.86 o
   2   3   0    18267.88    19070.74   1175.55 o
   4   3   0    12977.89    12201.70    695.71 o
   6   3   0     7690.79     7546.98     87.72 o
   0   4   0    64089.70    71017.08   3487.00 o
   2   4   0    32759.01    35395.93   1811.11 o
   4   4   0     1901.07     1818.72     46.59 o
   6   4   0     1827.23     1876.42     50.81 o
   2   5   0     6780.90     6826.14    388.64 o
   4   5   0    16855.80    16478.21    526.80 o
   6   5   0     3557.23     3632.01    195.65 o
   0   6   0    17487.65    17734.01    255.29 o
   2   6   0     3436.08     3568.50    128.92 o
   4   6   0      370.67      441.36     33.29 o
   6   6   0     6274.66     6254.08    291.41 o
   2   7   0     6517.50     6314.95    631.92 o
   4   7   0     8557.43     8946.18    633.97 o
   0   8   0    18479.98    18751.18    328.75 o
   2   8   0    14478.39    14084.18    631.67 o
   4   8   0      824.67      931.58     42.16 o
   2   9   0     4025.08     3921.55    169.57 o
   4   9   0     5267.00     5133.81    217.26 o
   0  10   0     5420.84     5045.15    133.82 o
   2  10   0     1374.02     1308.10     50.15 o
   1   0   1    15748.37    18101.12    511.04 o
   2   0   1        2.04       30.30     30.64 o
   3   0   1       80.59      135.92     46.65 o
   4   0   1     2154.46     1953.17    103.99 o
   5   0   1     4678.56     4704.92    127.73 o
   6   0   1        2.56       51.61     29.25 o
   7   0   1    11903.30    12238.80    395.99 o
   0   1   1      578.45      624.00     34.14 o
   1   1   1     6401.23     6846.34     89.24 o
   2   1   1       69.76      107.87     23.42 o
   3   1   1    29172.50    30658.35   1478.21 o
   4   1   1        0.47       26.81     22.13 o
   5   1   1    17042.68    17123.64    467.75 o
   6   1   1       12.20       83.70     22.05 o
   7   1   1     2153.43     2198.41     48.59 o
   1   2   1    55139.95    60603.39   1929.32 o
   2   2   1     1448.76     1598.40     34.92 o
   3   2   1    14259.37    14161.15    215.59 o
   4   2   1       81.43       74.07     21.64 o
   5   2   1      131.81      158.66     20.68 o
   6   2   1      398.31      452.23     25.58 o
   7   2   1     3038.69     3099.06     82.45 o
   0   3   1      863.21     1109.20     42.53 o
   1   3   1     7645.90     7734.95    224.68 o
   2   3   1      687.69      713.07     21.74 o
   3   3   1    21851.58    21755.97    783.53 o
   4   3   1       18.74       13.21     22.32 o
   5   3   1    14360.28    13647.06    324.03 o
   6   3   1      116.22       90.21     21.92 o
   7   3   1     2297.30     2354.63     66.90 o
   1   4   1    10109.70    10399.90    192.02 o
   2   4   1      347.82      361.71     19.95 o
   3   4   1      332.58      385.88     27.53 o
   4   4   1      374.50      399.44     20.78 o
   5   4   1     4291.25     4104.40     65.13 o
   6   4   1      146.42      191.52     30.32 o
   7   4   1     9184.58     9126.27    160.08 o
   0   5   1      817.41      842.67     28.27 o
   1   5   1     2793.14     2803.04     88.19 o
   2   5   1       90.49      110.72     21.50 o
   3   5   1    17198.85    17327.59    547.53 o
   4   5   1        2.13       26.63     19.96 o
   5   5   1    11600.64    11411.20    274.37 o
   6   5   1        0.75       60.50     23.99 o
   1   6   1    25882.60    26015.82    637.16 o
   2   6   1       36.84       75.67     23.43 o
   3   6   1     5897.42     6087.25    145.43 o
   4   6   1      667.70      700.70     22.45 o
   5   6   1       11.22       50.65     21.10 o
   6   6   1       11.33       33.28     25.86 o
   0   7   1        6.76      -32.10     32.10 o
   1   7   1     2422.55     2409.26     26.57 o
   2   7   1       57.26       87.82     20.06 o
   3   7   1    10612.91    11177.77    421.83 o
   4   7   1        0.23       29.50     21.08 o
   5   7   1     7843.53     8101.00    323.75 o
   1   8   1     4263.57     4298.74     40.48 o
   2   8   1      324.03      326.26     24.05 o
   3   8   1      280.89      365.96     29.87 o
   4   8   1       16.09       42.45     26.81 o
   5   8   1     2561.18     2698.79    126.50 o
   0   9   1        2.02       42.41     40.16 o
   1   9   1     1470.67     1488.76     29.40 o
   2   9   1       56.69       70.44     23.81 o
   3   9   1     6600.72     6484.80    198.20 o
   4   9   1        3.00        2.06     28.60 o
   1  10   1     9552.38     9351.76    172.38 o
   2  10   1       22.52       32.74     29.16 o
   0   0   2    54051.89    59772.42   1387.78 o
   1   0   2      338.22      462.36     25.59 o
   2   0   2    42299.91    43839.82   1009.30 o
   3   0   2      826.13      851.81     40.34 o
   4   0   2     1864.59     2035.84    122.37 o
   5   0   2      370.14      403.49     29.96 o
   6   0   2     2095.90     2003.56     32.06 o
   7   0   2        2.71      -31.21     31.21 o
   1   1   2     3788.76     3801.86     43.73 o
   2   1   2    16677.64    16818.46    243.83 o
   3   1   2      211.95      264.24     24.84 o
   4   1   2    18060.12    18855.88    565.26 o
   5   1   2       34.61       97.40     21.34 o
   6   1   2     7073.61     7191.68    138.30 o
   7   1   2      522.28      537.31     22.04 o
   0   2   2    23294.64    24487.03    389.13 o
   1   2   2      619.75      669.53     21.33 o
   2   2   2     4052.94     4120.76     81.92 o
   3   2   2      192.34      189.79     17.78 o
   4   2   2      710.66      766.76     22.65 o
   5   2   2      216.62      257.78     21.08 o
   6   2   2     8084.93     8151.41    289.92 o
   7   2   2       85.18      130.84     22.18 o
   1   3   2     1810.63     1804.08     29.17 o
   2   3   2     9868.03     9634.35    257.14 o
   3   3   2      973.81      942.95     23.04 o
   4   3   2    20276.80    20518.80    494.48 o
   5   3   2      352.04      424.73     24.28 o
   6   3   2     4716.18     4651.71     97.47 o
   7   3   2      255.30      284.34     28.70 o
   0   4   2    43962.87    57848.38  21634.83 o
   1   4   2       72.40       93.30     18.00 o
   2   4   2    22311.32    21742.06    430.89 o
   3   4   2      306.91      331.91     20.87 o
   4   4   2     1602.73     1576.73     23.83 o
   5   4   2      238.22      274.03     22.90 o
   6   4   2     1345.59     1432.51     37.22 o
   1   5   2     1942.10     1929.09     43.02 o
   2   5   2    10297.90     9848.15    126.55 o
   3   5   2       36.48       78.82     20.14 o
   4   5   2    10828.55    10821.72    236.74 o
   5   5   2        1.35       19.62     23.73 o
   6   5   2     5449.86     5457.36    110.23 o
   0   6   2     7202.86     7073.02    191.53 o
   1   6   2        2.97       19.96     20.29 o
   2   6   2     4045.21     4066.19    113.99 o
   3   6   2      382.54      412.69     28.83 o
   4   6   2      547.37      586.79     28.14 o
   5   6   2      202.56      259.78     28.35 o
   6   6   2     5974.70     5976.83    121.06 o
   1   7   2      827.92      861.73     21.42 o
   2   7   2     5453.17     5334.39    196.03 o
   3   7   2      224.06      279.94     24.45 o
   4   7   2     9424.52     9873.28    341.01 o
   5   7   2       86.04       58.57     23.74 o
   0   8   2    19704.84    20700.58   1041.87 o
   1   8   2      187.34      230.85     26.63 o
   2   8   2     8389.53     8471.88    152.30 o
   3   8   2       93.16      143.95     22.58 o
   4   8   2      878.20      924.28     43.11 o
   1   9   2      500.44      495.08     27.61 o
   2   9   2     3302.31     3317.82     58.46 o
   3   9   2      145.70      193.75     28.43 o
   0  10   2     2882.90     2871.32    103.72 o
   1  10   2        1.52       24.33     30.76 o
   2  10   2     1350.90     1301.59     37.02 o
   1   0   3    11190.93    11020.54    139.45 o
   2   0   3     2333.65     2221.76     29.35 o
   3   0   3     1726.31     1675.03     41.66 o
   4   0   3     1599.98     1550.47     60.81 o
   5   0   3     6104.51     6084.83    183.94 o
   6   0   3     1023.50      953.50     66.97 o
   7   0   3     8509.55     8296.58    193.23 o
   0   1   3     1418.57     1341.31     42.99 o
   1   1   3     4466.69     4326.68     46.20 o
   2   1   3     1033.88     1020.59     16.92 o
   3   1   3    13597.66    13306.60    303.78 o
   4   1   3        1.33       29.81     19.98 o
   5   1   3     9786.20     9863.19    277.35 o
   6   1   3      401.84      468.38     27.31 o
   7   1   3     1611.23     1600.57     47.40 o
   1   2   3    43513.07    44038.46    720.75 o
   2   2   3     1233.11     1187.81     35.41 o
   3   2   3     7642.26     7485.71    122.61 o
   4   2   3     2508.23     2388.07     65.09 o
   5   2   3       15.17       32.40     27.73 o
   6   2   3      523.93      553.22     24.50 o
   7   2   3     3127.77     2969.68    117.09 o
   0   3   3     2547.09     2434.79     78.22 o
   1   3   3     1062.75     1064.00     19.81 o
   2   3   3      381.35      385.36     16.60 o
   3   3   3    14258.64    13848.03    494.53 o
   4   3   3        3.60       13.12     20.11 o
   5   3   3     9194.01     9091.38    133.45 o
   6   3   3      282.07      305.98     22.58 o
   1   4   3     9339.83     9082.22    165.10 o
   2   4   3     1152.43     1123.71     23.37 o
   3   4   3      437.54      452.85     20.69 o
   4   4   3     1727.68     1706.47     22.94 o
   5   4   3     3297.85     3294.12     29.72 o
   6   4   3      558.85      624.03     27.55 o
   0   5   3      780.75      819.34     30.02 o
   1   5   3     3420.17     3259.69     28.74 o
   2   5   3      797.19      797.91     21.89 o
   3   5   3     8440.70     7846.84    163.28 o
   4   5   3        2.19       47.12     23.89 o
   5   5   3     6677.22     6721.71    105.96 o
   6   5   3      317.89      349.34     24.14 o
   1   6   3    19776.31    19871.84    162.85 o
   2   6   3      977.07     1002.68     28.07 o
   3   6   3     6662.56     6377.36    130.22 o
   4   6   3      967.27      959.72     24.24 o
   5   6   3      120.09      130.87     26.29 o
   0   7   3      920.23     1031.99     82.94 o
   1   7   3     1084.57     1180.41     44.04 o
   2   7   3      357.75      365.71     23.96 o
   3   7   3     6791.83     6726.39    201.50 o
   4   7   3        0.05       22.72     24.80 o
   5   7   3     5167.84     4945.18     94.15 o
   1   8   3     4551.48     4503.13     75.81 o
   2   8   3      408.42      434.92     33.22 o
   3   8   3       44.37      113.00     23.42 o
   4   8   3     1055.26     1180.72     32.20 o
   0   9   3      645.18      667.32     36.44 o
   1   9   3      647.93      695.66     27.34 o
   2   9   3      187.45      185.90     31.16 o
   3   9   3     4544.35     4307.54    236.75 o
   0   0   4    28755.21    29012.03   1075.73 o
   1   0   4     1894.57     1828.18     62.29 o
   2   0   4    14966.38    14380.90    160.06 o
   3   0   4     1601.69     1562.57     39.53 o
   4   0   4     1331.61     1428.45    119.60 o
   5   0   4     1437.07     1474.14     53.83 o
   6   0   4      859.72      904.94     32.07 o
   1   1   4     2844.25     2735.00     32.90 o
   2   1   4     8816.66     8577.29     66.40 o
   3   1   4      756.52      800.96     29.50 o
   4   1   4    13089.37    13053.56    354.52 o
   5   1   4      373.90      388.06     22.37 o
   6   1   4     4676.95     4644.32     91.32 o
   0   2   4     6828.79     6611.08     67.83 o
   1   2   4       78.39       75.39     14.97 o
   2   2   4     2337.20     2335.22     55.45 o
   3   2   4     2776.43     2671.89     43.84 o
   4   2   4      629.73      671.86     19.76 o
   5   2   4     1662.28     1664.70     30.73 o
   6   2   4     5320.88     5372.63    123.23 o
   1   3   4     3332.20     3100.95     72.68 o
   2   3   4     7647.25     7338.30    140.66 o
   3   3   4       64.48       50.69     16.64 o
   4   3   4    11308.01    10899.12    284.85 o
   5   3   4       12.08       63.89     25.02 o
   6   3   4     4428.69     4500.64    124.64 o
   0   4   4    20558.82    19423.68    778.50 o
   1   4   4      356.31      360.85     17.68 o
   2   4   4    11599.53    11147.26    150.10 o
   3   4   4     1861.71     1823.86     50.61 o
   4   4   4      975.22     1004.29     24.19 o
   5   4   4     1254.00     1236.06     26.38 o
   1   5   4     1651.81     1632.27     20.80 o
   2   5   4     5740.12     5591.06     51.82 o
   3   5   4      777.01      746.83     19.34 o
   4   5   4     9031.13     8740.65    124.63 o
   5   5   4      443.45      465.59     23.64 o
   0   6   4     4341.21     4453.73    243.14 o
   1   6   4      661.88      633.39     26.25 o
   2   6   4     1325.72     1385.52     33.37 o
   3   6   4     1044.26     1083.76     25.79 o
   4   6   4      365.75      378.29     23.46 o
   5   6   4      934.90      944.13    107.65 o
   1   7   4     1490.30     1586.46     57.69 o
   2   7   4     3954.01     3912.71     84.47 o
   3   7   4      143.48      174.11     23.01 o
   4   7   4     6547.83     6338.53    191.73 o
   0   8   4     9982.38     9717.18    107.85 o
   1   8   4       21.54       35.34     26.79 o
   2   8   4     5881.73     5688.19    129.63 o
   3   8   4     1193.50     1153.11     38.93 o
   1   9   4      987.44      993.44     68.95 o
   1   0   5     6396.04     6208.04     84.73 o
   2   0   5     1810.59     1745.79     29.40 o
   3   0   5       30.56       83.04     46.14 o
   4   0   5     1971.20     1901.97     30.45 o
   5   0   5     1523.34     1573.26     36.08 o
   0   1   5     4599.78     4317.77     32.72 o
   1   1   5     1051.57     1060.05     24.30 o
   2   1   5     2342.51     2209.61     20.54 o
   3   1   5     7539.46     7232.31     96.69 o
   4   1   5        5.80       23.79     18.69 o
   5   1   5     5379.27     5352.35    113.89 o
   1   2   5    17525.76    16990.13    300.46 o
   2   2   5     1241.98     1317.35     23.93 o
   3   2   5     6193.90     6064.17     87.11 o
   4   2   5     2443.07     2388.54     30.23 o
   5   2   5       65.13       49.87     22.86 o
   0   3   5     4776.56     4509.22    326.21 o
   1   3   5     2281.29     2317.98     37.33 o
   2   3   5     1751.62     1759.05     38.24 o
   3   3   5     5372.90     5244.99     64.79 o
   4   3   5        3.61       21.53     33.40 o
   5   3   5     4606.77     4442.19     87.14 o
   1   4   5     4261.35     4352.74     56.49 o
   2   4   5     1211.92     1271.71     37.64 o
   3   4   5      196.96      274.65     27.11 o
   4   4   5     1835.63     1796.09     35.47 o
   5   4   5     2043.70     1961.07     39.88 o
   0   5   5     2839.98     2787.96     76.35 o
   1   5   5      490.82      492.59     20.79 o
   2   5   5     1708.64     1811.01     37.70 o
   3   5   5     5670.50     5582.76    107.49 o
   4   5   5        4.32       55.19     25.24 o
   1   6   5    11852.01    12029.53    190.40 o
   2   6   5      980.66      974.12     26.27 o
   3   6   5     2651.84     2700.54     29.98 o
   0   7   5     2479.80     2663.53    183.39 o
   1   7   5      841.97      957.31     35.19 o
   2   7   5     1036.35     1059.01     28.08 o
   0   0   6    15261.29    16157.37    161.21 o
   1   0   6      281.62      243.19     24.20 o
   2   0   6     6707.07     6770.73     57.50 o
   3   0   6     3824.53     3938.38    134.35 o
   4   0   6      793.24      880.59     43.40 o
   1   1   6     2871.93     2879.91     44.08 o
   2   1   6     2995.65     3034.67     58.96 o
   3   1   6      311.18      310.49     32.12 o
   4   1   6     5571.01     5534.77     80.44 o
   0   2   6     2742.67     2852.41    184.74 o
   1   2   6      957.44     1026.42     27.98 o
   2   2   6     1361.89     1342.82     30.10 o
   3   2   6     2767.81     2734.20     33.27 o
   4   2   6      342.93      356.58     20.51 o
   1   3   6     2182.78     2166.43     32.33 o
   2   3   6     3356.35     3455.95     27.39 o
   3   3   6      641.27      642.55     20.65 o
   4   3   6     3974.16     3946.83    107.70 o
   0   4   6    10662.82    10878.90    162.45 o
   1   4   6      558.74      592.51     21.03 o
   2   4   6     6133.94     6133.38     88.46 o
   3   4   6     2560.60     2490.16     45.14 o
   1   5   6     2164.82     2259.47     44.32 o
   2   5   6     1931.03     1990.11     60.19 o
   0   6   6     2433.64     2518.62     91.08 o
   1   6   6      219.40      211.02     26.66 o
   1   0   7     1183.96     1257.64     29.95 o
   2   0   7     1097.75     1098.22     35.85 o
   0   1   7     4598.85     4564.96     95.74 o
   1   1   7      751.00      845.68     38.42 o
   2   1   7     1784.20     1939.91     35.50 o
   1   2   7     6653.27     6674.41     53.96 o
   2   2   7     1706.88     1717.01     36.48 o
   0   3   7     2891.48     2998.40     41.95 o
   1   3   7      403.18      415.50     25.56 o