#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag
#
data_CaV3O7_137K
_shelx_title '  CaV3O7_137K Pnma'
_shelx_refln_list_code          4
_shelx_F_calc_maximum      194.21
_exptl_crystal_F_000       580.00
_reflns_d_resolution_high  0.9098
 
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    10.4129
_cell_length_b    10.3697
_cell_length_c     5.2886
_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    37716.00    35966.72   1122.98 o
   4   0   0    11463.62    12379.38    427.82 o
   6   0   0      173.68      242.08     28.28 o
   8   0   0    18518.13    19198.68    208.64 o
  10   0   0     7190.48     7271.41    106.61 o
   2   1   0       14.95       36.82     24.96 o
   4   1   0     2419.51     2008.84     23.94 o
   6   1   0     3470.47     3365.47     57.17 o
   8   1   0     1213.97     1121.83     22.25 o
  10   1   0      466.28      502.17     22.80 o
   2   2   0     3964.19     3798.92     55.90 o
   4   2   0       67.85      126.31     20.40 o
   6   2   0    18380.15    19389.88    306.58 o
   8   2   0     2460.44     2548.42     57.56 o
  10   2   0        6.45       17.83     24.35 o
   2   3   0     1493.15     1452.70     30.53 o
   4   3   0     9533.58     9631.88    171.31 o
   6   3   0     2549.80     2642.91     39.46 o
   8   3   0     2886.08     2931.22     33.75 o
  10   3   0     6613.01     6865.86     81.05 o
   2   4   0      446.37      263.34     32.40 o
   4   4   0     2183.63     2400.88     70.96 o
   6   4   0     1462.36     1395.01     29.60 o
   8   4   0    15393.65    15482.00    264.29 o
  10   4   0     6440.02     6600.87    112.00 o
   2   5   0     5705.85     5930.89     87.31 o
   4   5   0    17941.71    17900.13    327.82 o
   6   5   0    20975.96    20760.03    501.04 o
   8   5   0      128.41      116.05     23.68 o
  10   5   0     1678.15     1718.75     43.20 o
   2   6   0     2690.41     2885.42     71.81 o
   4   6   0      728.75      743.63     30.15 o
   6   6   0     9057.47     8719.87    211.12 o
   8   6   0      248.62      248.80     27.82 o
   2   7   0     5834.99     6210.29     61.30 o
   4   7   0      966.41      950.92     36.71 o
   6   7   0      703.37      706.88     28.70 o
   8   7   0      388.94      365.76     40.41 o
   2   8   0    11628.77    11698.75     71.66 o
   4   8   0      698.99      734.62     61.67 o
   6   8   0      957.87      936.95     36.26 o
   2   9   0     1379.49     1367.17     56.72 o
   4   9   0    13631.97    14115.66    361.13 o
   6   9   0     4616.18     4795.19    114.38 o
   4  10   0       12.36       25.04     43.41 o
   1   0   1      139.19      151.08     18.24 o
   2   0   1      795.85      815.08     20.98 o
   3   0   1      461.24      486.91     18.91 o
   4   0   1    11728.63    12485.52    178.65 o
   5   0   1      945.55      970.17     23.46 o
   6   0   1     2118.53     2306.94     25.94 o
   7   0   1      229.56      208.18     23.53 o
   8   0   1     7775.44     7688.27     65.36 o
   9   0   1      168.55      159.26     24.81 o
  10   0   1     1304.99     1319.84     58.24 o
  11   0   1      120.69      117.45     25.59 o
   0   1   1        5.69       12.07     17.45 o
   1   1   1       94.60      108.99     13.06 o
   2   1   1     7278.33     7560.65     92.30 o
   3   1   1      561.11      597.32     13.63 o
   4   1   1     3766.66     3986.66     33.95 o
   5   1   1        1.61       15.65     15.67 o
   6   1   1      315.76      342.51     16.23 o
   7   1   1      168.57      181.37     16.53 o
   8   1   1       28.21       37.13     17.05 o
   9   1   1        0.54      -14.51     17.43 o
  10   1   1        0.26       18.63     18.37 o
  11   1   1      192.82      193.05     17.68 o
   1   2   1     2126.80     2154.03     17.39 o
   3   2   1     1053.31     1074.77     14.94 o
   4   2   1     7961.55     7960.95    107.66 o
   5   2   1      532.02      510.11     16.49 o
   6   2   1    22972.95    23513.04    341.38 o
   7   2   1     1190.65     1185.68     18.44 o
   8   2   1     2990.64     2988.64     27.72 o
   9   2   1        0.77        7.86     17.46 o
  10   2   1     2249.40     2056.10     36.51 o
   0   3   1    15990.79    16360.83    266.96 o
   1   3   1      482.07      480.93     13.98 o
   2   3   1     4016.94     3723.90     50.96 o
   3   3   1      638.39      656.31     13.99 o
   4   3   1     5858.75     6122.55     66.93 o
   5   3   1       45.77       51.81     14.86 o
   6   3   1     3637.96     3585.35     70.11 o
   7   3   1      237.29      227.44     17.87 o
   8   3   1     2551.59     2447.73     43.30 o
   9   3   1       24.75       27.13     17.95 o
  10   3   1      135.86      158.24     20.35 o
   1   4   1      344.81      360.62     16.14 o
   2   4   1       97.11      142.76     15.36 o
   3   4   1       71.17       78.56     14.29 o
   4   4   1    11028.21    11171.87    126.39 o
   5   4   1      170.01      189.06     14.58 o
   6   4   1        0.45        8.26     16.10 o
   7   4   1      461.49      465.24     17.22 o
   8   4   1     4336.87     4149.69     37.53 o
   9   4   1      156.52      184.77     17.31 o
  10   4   1     1771.08     1827.60     30.04 o
   0   5   1     5972.09     5869.36    164.04 o
   1   5   1       27.03       31.98     17.01 o
   2   5   1     1257.19     1287.78     18.37 o
   3   5   1      307.96      320.50     15.99 o
   4   5   1     1353.34     1382.07     16.47 o
   5   5   1       61.80       58.73     15.22 o
   6   5   1      125.01      136.45     15.97 o
   7   5   1       22.36       26.30     17.39 o
   8   5   1     1752.44     1713.56     25.53 o
   9   5   1      221.15      237.15     18.33 o
  10   5   1      227.58      246.08     30.67 o
   1   6   1      593.90      591.39     21.00 o
   2   6   1    12727.91    12739.11    135.84 o
   3   6   1      498.10      491.08     17.83 o
   4   6   1     6470.32     6368.80     72.82 o
   5   6   1      138.13      141.97     16.46 o
   6   6   1     5562.20     5509.17     88.26 o
   7   6   1      642.25      632.64     17.43 o
   8   6   1     4686.04     4683.72     40.94 o
   9   6   1        2.84       11.69     17.79 o
   0   7   1    11322.57    10953.82     79.82 o
   1   7   1      548.88      516.16     27.46 o
   2   7   1     9938.66     9574.14    120.14 o
   3   7   1      495.30      478.43     20.87 o
   4   7   1     2561.53     2483.66     27.04 o
   5   7   1       20.08       27.43     18.30 o
   6   7   1     4231.09     4238.35     43.81 o
   7   7   1      581.50      574.35     19.00 o
   8   7   1     3763.10     3720.04     27.60 o
   1   8   1      183.01      175.87     37.78 o
   2   8   1     1105.11     1079.66     30.76 o
   3   8   1       47.66       38.37     26.53 o
   4   8   1     3898.02     3790.75     60.44 o
   5   8   1      105.68      108.47     19.86 o
   6   8   1      812.52      830.58     20.32 o
   7   8   1      200.34      218.47     19.79 o
   2   9   1      210.68      190.47     37.25 o
   3   9   1       65.75       68.81     29.66 o
   4   9   1     1891.70     1855.46     36.16 o
   5   9   1       43.97       37.34     25.53 o
   6   9   1      521.26      546.35     23.71 o
   2  10   1     3388.80     3507.96     70.90 o
   3  10   1      114.96      120.07     39.79 o
   4  10   1      632.26      677.12     35.75 o
   1   0   2     5042.07     4493.29     21.83 o
   2   0   2       35.98      153.59     15.01 o
   3   0   2     1200.65     1443.63     26.23 o
   4   0   2      451.97      496.90     20.03 o
   5   0   2        1.14        3.42     17.13 o
   6   0   2     2542.06     2598.93     52.27 o
   7   0   2     1967.38     2005.85     36.83 o
   8   0   2    16025.41    16118.84    339.52 o
   9   0   2     3549.48     3299.65     74.63 o
  10   0   2     4205.26     3926.79     25.73 o
   1   1   2       15.08       18.84     10.31 o
   2   1   2     1063.23     1122.43     15.37 o
   3   1   2      809.82      881.65     33.01 o
   4   1   2     8397.09     8832.37     89.23 o
   5   1   2     4479.52     4676.13     66.45 o
   6   1   2     9840.52    10232.42    118.17 o
   7   1   2      638.69      645.65     14.14 o
   8   1   2      506.88      481.12     14.91 o
   9   1   2      285.40      275.51     15.44 o
  10   1   2     2992.84     2770.04     37.29 o
   0   2   2      548.15      496.21     15.52 o
   1   2   2       35.37       39.77     10.45 o
   2   2   2     1296.13     1208.50     12.24 o
   3   2   2      940.00      982.88     16.72 o
   4   2   2        0.23       13.91     13.83 o
   5   2   2     1962.37     1982.92     14.50 o
   6   2   2    11370.49    11503.36     75.92 o
   7   2   2     1690.59     1672.86     22.03 o
   8   2   2     2174.15     2084.20     23.73 o
   9   2   2       16.30       20.33     15.28 o
  10   2   2        9.58        4.57     16.35 o
   1   3   2      619.09      606.79     11.46 o
   2   3   2     4047.70     4080.00     40.63 o
   3   3   2       80.70       98.49     11.39 o
   4   3   2      381.22      409.94     14.78 o
   5   3   2      236.02      252.13     13.90 o
   6   3   2      485.50      515.02     14.21 o
   7   3   2       84.65       71.33     14.22 o
   8   3   2       23.34       28.08     14.42 o
   9   3   2        8.98       24.77     16.39 o
  10   3   2      589.80      605.06     16.47 o
   1   4   2    13428.23    13111.38    169.09 o
   2   4   2    18764.98    18734.75    101.77 o
   3   4   2      603.10      611.99     14.05 o
   4   4   2     2078.15     2097.29     20.97 o
   5   4   2      855.54      842.82     14.46 o
   6   4   2       73.30      114.84     16.12 o
   7   4   2      245.52      264.01     14.69 o
   8   4   2     7178.07     7114.72     79.53 o
   9   4   2     2587.63     2613.89     54.43 o
   1   5   2       37.13       36.17     12.52 o
   2   5   2     1541.98     1500.55     23.10 o
   3   5   2      602.97      623.79     16.68 o
   4   5   2     5070.75     5080.93     46.57 o
   5   5   2     2833.77     2775.22     22.64 o
   6   5   2     5938.75     5889.25     45.31 o
   7   5   2       58.21       54.93     15.36 o
   8   5   2      652.67      647.10     15.94 o
   9   5   2       67.71       65.32     17.13 o
   0   6   2     1000.01      985.07     21.34 o
   1   6   2       86.45       95.10     13.74 o
   2   6   2     3044.14     2985.44     35.71 o
   3   6   2      799.25      794.96     16.23 o
   4   6   2      126.23      128.37     14.97 o
   5   6   2     1195.30     1201.22     16.94 o
   6   6   2     4671.48     4582.12     23.47 o
   7   6   2      464.89      477.34     16.41 o
   8   6   2      203.42      209.11     17.27 o
   1   7   2      247.11      229.97     17.64 o
   2   7   2     1550.89     1514.76     20.87 o
   3   7   2       44.38       55.94     16.88 o
   4   7   2      106.04      103.34     16.69 o
   5   7   2      462.78      474.40     16.72 o
   6   7   2      360.67      359.54     18.05 o
   7   7   2       83.32       99.04     17.35 o
   8   7   2      819.47      779.91     29.36 o
   0   8   2     3350.22     3316.28     84.05 o
   1   8   2      993.93      952.60     21.54 o
   2   8   2      586.60      604.41     20.28 o
   3   8   2      242.30      252.07     18.40 o
   4   8   2      838.21      792.78     19.25 o
   5   8   2        0.16       11.32     18.59 o
   6   8   2       70.89       66.20     18.86 o
   7   8   2      161.99      130.91     42.49 o
   1   9   2       20.73       31.08     27.01 o
   2   9   2     1805.44     1850.54     39.84 o
   3   9   2     1548.51     1568.21     31.82 o
   4   9   2    13361.47    13529.81    130.02 o
   5   9   2     3484.65     3510.19     42.72 o
   0  10   2     3276.72     2986.36    120.21 o
   1  10   2      579.99      576.20     41.54 o
   2  10   2        5.16       16.16     33.56 o
   3  10   2       80.88       71.29     30.87 o
   1   0   3      544.36      527.91     15.63 o
   2   0   3      856.07      788.95     71.20 o
   3   0   3      661.92      647.99     17.05 o
   4   0   3     3011.72     2992.75     34.86 o
   5   0   3     2021.05     1938.24     97.83 o
   6   0   3     1102.21     1138.18     22.43 o
   7   0   3     2125.33     2050.50     62.18 o
   8   0   3     3651.79     3727.25     55.38 o
   9   0   3     1576.05     1513.90     23.03 o
   0   1   3      133.42      153.20     14.48 o
   1   1   3      114.02      113.76     10.43 o
   2   1   3     1381.60     1323.20     27.93 o
   3   1   3     2271.52     2223.78     21.02 o
   4   1   3      503.74      498.82     12.00 o
   5   1   3       45.91       45.03     14.11 o
   6   1   3      186.20      196.62     13.93 o
   7   1   3      244.97      242.23     13.58 o
   8   1   3        0.90        4.17     14.27 o
   9   1   3      246.36      243.27     15.69 o
   1   2   3     7029.95     6772.87    112.29 o
   2   2   3    12816.34    12835.32     94.29 o
   3   2   3     4889.21     4822.40     53.01 o
   4   2   3     4359.39     4351.66     33.41 o
   5   2   3     2706.03     2629.92     20.99 o
   6   2   3     8756.12     8643.11     88.03 o
   7   2   3     5662.27     5476.29     46.73 o
   8   2   3      880.18      841.87     22.19 o
   9   2   3        4.26        5.79     15.56 o
   0   3   3     6828.01     6756.81     59.66 o
   1   3   3     2731.00     2686.64     19.53 o
   2   3   3     2135.60     2103.43     21.37 o
   3   3   3     3216.72     3068.54     42.22 o
   4   3   3     2460.05     2363.49     25.48 o
   5   3   3       41.60       47.08     15.64 o
   6   3   3      901.35      916.81     14.05 o
   7   3   3     2115.41     2128.99     24.94 o
   8   3   3      872.48      887.58     15.77 o
   9   3   3       23.54       44.95     15.34 o
   1   4   3      718.86      748.96     11.57 o
   2   4   3       80.41       80.38     11.80 o
   3   4   3     1069.59     1026.76     12.74 o
   4   4   3     4190.29     4057.06     33.42 o
   5   4   3     2070.16     2048.79     25.98 o
   6   4   3      138.02      142.77     13.71 o
   7   4   3     1138.19     1161.61     28.89 o
   8   4   3     1151.29     1142.84     29.25 o
   0   5   3     2037.07     1950.41     29.72 o
   1   5   3       61.10       78.66     11.91 o
   2   5   3      653.52      628.19     13.41 o
   3   5   3     1536.32     1514.75     24.27 o
   4   5   3      534.82      525.15     18.20 o
   5   5   3      161.08      162.87     14.85 o
   6   5   3      263.79      274.43     15.34 o
   7   5   3       21.27       34.63     15.72 o
   8   5   3     1238.83     1270.94     20.12 o
   1   6   3     2670.09     2572.51     28.74 o
   2   6   3     4162.60     4074.91     33.47 o
   3   6   3     2926.22     2865.30     26.34 o
   4   6   3     3821.94     3904.03     42.49 o
   5   6   3     1012.31     1040.20     16.16 o
   6   6   3     2145.07     2191.95     19.43 o
   7   6   3     3727.84     3690.14     56.45 o
   0   7   3     4110.44     3965.87     56.12 o
   1   7   3     2310.78     2233.71     16.74 o
   2   7   3     3310.66     3239.64     39.42 o
   3   7   3     2497.11     2571.64     22.72 o
   4   7   3      547.47      579.57     16.36 o
   5   7   3       57.36       59.40     16.71 o
   6   7   3     2326.34     2313.90     25.42 o
   1   8   3     1041.33     1031.55     17.28 o
   2   8   3      261.48      264.87     18.15 o
   3   8   3       46.20       43.27     17.86 o
   4   8   3     1445.02     1471.34     18.59 o
   5   8   3      162.13      171.11     18.66 o
   0   9   3     1315.41     1376.44     32.79 o
   1   9   3      466.39      468.26     21.12 o
   2   9   3      316.86      308.10     20.54 o
   3   9   3      347.97      352.68     21.31 o
   0   0   4    21695.19    21870.93    175.46 o
   1   0   4    27015.61    27073.67    342.46 o
   2   0   4     3997.67     3766.99     42.00 o
   3   0   4     1221.40     1131.05     26.18 o
   4   0   4     1162.04     1115.60     30.50 o
   5   0   4     1593.98     1563.72     40.55 o
   6   0   4      228.12      272.24     26.64 o
   7   0   4     1482.12     1585.72     21.56 o
   8   0   4     3372.85     3347.29    156.29 o
   1   1   4       56.11      358.29    112.80 o
   2   1   4       15.28       13.44     10.83 o
   3   1   4      189.76      200.34     11.64 o
   4   1   4      256.80      261.15     12.13 o
   5   1   4     2777.47     2760.82     16.36 o
   6   1   4      344.26      353.92     15.94 o
   7   1   4        1.46       16.40     14.25 o
   8   1   4       93.78       91.66     14.77 o
   0   2   4     1535.77     1543.82     17.82 o
   1   2   4       15.44       20.64     11.21 o
   2   2   4      288.77      287.27     11.58 o
   3   2   4     1302.76     1262.13     14.07 o
   4   2   4        4.00       -2.43     12.11 o
   5   2   4     2644.55     2559.58     25.91 o
   6   2   4     2177.33     2184.52     17.53 o
   7   2   4     3339.52     3238.99     53.40 o
   8   2   4     1281.62     1268.80     36.74 o
   1   3   4      514.76      509.41     11.81 o
   2   3   4      258.71      256.69     11.90 o
   3   3   4      192.62      239.03     22.87 o
   4   3   4      825.26      785.46     14.70 o
   5   3   4     2579.77     2593.56     23.38 o
   6   3   4       31.26       25.93     16.12 o
   7   3   4      448.55      431.93     15.22 o
   0   4   4     3191.78     3133.63     45.70 o
   1   4   4     5640.73     5490.02     47.24 o
   2   4   4      638.03      616.71     12.37 o
   3   4   4      380.14      327.57     13.31 o
   4   4   4      144.84      147.06     20.40 o
   5   4   4       26.77       44.16     15.37 o
   6   4   4      761.58      787.98     20.36 o
   7   4   4     1950.73     1954.04     28.80 o
   1   5   4      163.87      149.12     13.03 o
   2   5   4     1154.58     1126.07     14.21 o
   3   5   4     2712.46     2742.18     32.11 o
   4   5   4     2361.49     2421.78     40.36 o
   5   5   4     9112.97     9477.79    107.34 o
   6   5   4     3389.03     3427.00     59.51 o
   0   6   4       67.16       60.39     18.58 o
   1   6   4      324.81      323.33     14.00 o
   2   6   4      462.39      451.65     14.43 o
   3   6   4      691.24      716.41     14.83 o
   4   6   4      179.74      200.24     16.18 o
   5   6   4     2655.14     2702.34     24.09 o
   1   7   4      911.76      884.83     15.64 o
   2   7   4     1045.75     1037.10     15.78 o
   3   7   4      871.50      914.81     18.71 o
   4   7   4      429.50      456.75     24.77 o
   0   8   4     2932.92     3053.91     53.70 o
   1   8   4     8193.21     8314.54     57.52 o
   1   0   5       66.14       73.84     17.18 o
   2   0   5      919.69      875.39     26.98 o
   3   0   5     1455.68     1436.82     39.17 o
   4   0   5      241.28      253.46     21.81 o
   5   0   5     3696.74     3730.70     22.73 o
   0   1   5        0.54       27.83     27.55 o
   1   1   5      470.59      480.04     13.36 o
   2   1   5      219.55      221.85     15.10 o
   3   1   5     3002.65     3020.01     23.87 o
   4   1   5       24.56       15.01     13.35 o
   5   1   5       86.99      106.65     14.17 o
   1   2   5     5230.28     5038.59     29.78 o
   2   2   5     1060.64     1068.78     13.24 o
   3   2   5     5380.57     5540.02     20.36 o
   4   2   5     1239.59     1306.77     18.49 o
   5   2   5     3490.68     3581.69     24.30 o
   0   3   5      880.51      879.78     18.50 o
   1   3   5     1399.98     1393.14     13.65 o
   2   3   5       16.37       43.06     12.83 o
   3   3   5     2115.48     2220.61     24.30 o
   4   3   5       55.97       74.01     14.97 o
   5   3   5        1.42       -8.39     31.86 o
   1   4   5      492.86      509.13     14.20 o
   2   4   5      316.86      315.45     14.59 o
   3   4   5      567.30      588.73     15.16 o
   0   5   5      771.54      737.14     22.72 o
   1   5   5      374.79      377.99     13.97 o
   2   5   5        3.48        1.05     15.80 o