#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag
#
data_bertp6d
_shelx_title ' Berthierite P6d=3.724GPa in Pnam PADOVA'
_shelx_refln_list_code          4
_shelx_F_calc_maximum      279.81
_exptl_crystal_F_000       768.00
_reflns_d_resolution_high  0.7171
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 'x+1/2, -y+1/2, -z+1/2'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x, y, -z-1/2'
 '-x-1/2, y-1/2, z-1/2'
 'x-1/2, -y-1/2, z'
 
_cell_length_a    11.1063
_cell_length_b    13.6291
_cell_length_c     3.7249
_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     1365.92     1362.77     91.14 o
   4   0   0      509.94      560.82     27.11 o
   6   0   0    11581.63    10870.44   2016.13 o
   8   0   0     8368.49     6358.60   2566.34 o
  10   0   0    13073.90     9751.81   4269.56 o
  12   0   0     7877.35     9048.38    420.44 o
  14   0   0       79.31      409.92    268.78 o
   2   1   0     2053.10     2130.63     50.78 o
   3   1   0    52221.64    53022.21    474.55 o
   4   1   0      213.33      135.00     50.76 o
   5   1   0     2841.20     1148.64    629.61 o
   6   1   0      253.98      172.11     65.59 o
   7   1   0    21250.59    19421.25   3534.20 o
   8   1   0     7867.23     6158.86   1914.34 o
  10   1   0     8877.86     7474.21   1471.23 o
  11   1   0       76.35      303.27    139.08 o
  12   1   0      323.70      295.00    123.92 o
  13   1   0     1877.73     1540.45    720.74 o
  14   1   0      400.02      523.63    240.35 o
  15   1   0     3586.22     2674.27   1881.46 o
   2   2   0      686.37      585.36     76.10 o
   3   2   0      509.70      597.35     73.54 o
   4   2   0      363.53      372.76     34.10 o
   5   2   0    52451.62    52508.80   1193.55 o
   6   2   0      201.11      160.02     61.36 o
   7   2   0    40613.28    42592.71    978.02 o
   8   2   0     8288.74     8344.70    252.88 o
   9   2   0        2.67      211.90    111.67 o
  11   2   0     5636.56     3934.12   1655.84 o
  12   2   0     2116.16     1198.15    451.94 o
  13   2   0      901.13      972.39    281.35 o
  14   2   0     1347.89      985.97    338.96 o
  15   2   0     9362.46     7382.39   4878.09 o
   3   3   0    10845.63    11091.63    281.33 o
   4   3   0     3062.68     2891.24    209.67 o
   5   3   0     8531.04     8490.28    247.03 o
   6   3   0     1393.95     1128.92    171.13 o
   7   3   0      790.44      886.46    168.47 o
   8   3   0    23741.57    25339.07    484.42 o
   9   3   0      787.85      936.20    287.75 o
  10   3   0     7105.12     7827.71    538.45 o
  11   3   0      992.85      421.46    396.57 o
  12   3   0     3592.51     2231.43   1017.22 o
  13   3   0        0.78      250.09    360.85 o
  14   3   0      607.12      640.21    258.54 o
  15   3   0       18.16      418.10    461.72 o
   4   4   0      108.74       96.31    103.64 o
   5   4   0    69168.70    65594.41    766.82 o
   6   4   0     1961.37     1943.89     91.41 o
   7   4   0       43.52      126.13    163.69 o
   8   4   0     2049.92     1616.67    176.33 o
   9   4   0     1054.51      755.63    181.78 o
  10   4   0    11508.50    11390.37    558.01 o
  12   4   0     2245.21     1979.24    898.21 o
  13   4   0      492.90      665.07    309.08 o
  14   4   0     3689.24     3951.24    563.00 o
   6   5   0     1853.53     1794.35    318.17 o
   7   5   0      164.11      313.94    187.32 o
   8   5   0      529.01      370.25    209.64 o
   9   5   0     2490.26     2517.04    243.78 o
  10   5   0      937.73      751.66    313.65 o
  11   5   0      130.94      228.46    323.80 o
  12   5   0      328.38      174.75    289.35 o
  13   5   0     9443.84    10334.08    647.98 o
  14   5   0       21.13      704.46    285.65 o
   8   6   0     2001.46     1937.05    327.85 o
   9   6   0     9756.70    10325.26    524.42 o
  10   6   0    17282.22    17140.27    728.22 o
  11   6   0      102.53      271.53    294.24 o
  12   6   0     7679.81     8301.88    618.81 o
  13   6   0      320.14      424.74    456.60 o
  14   6   0       22.36      407.82    445.71 o
   2   0   1       65.71      128.57     19.66 o
   4   0   1     9938.79     9806.85    596.45 o
   6   0   1    51576.90    42575.78   8239.84 o
   8   0   1       20.41      162.38     76.96 o
  10   0   1     4616.81     3062.05   1024.88 o
  12   0   1    21681.38    16415.59   6599.13 o
  14   0   1      765.48      839.28    313.61 o
   0   1   1      125.52      128.33     31.47 o
   1   1   1     8372.24     8379.58     46.87 o
   2   1   1    14677.77    14306.48    132.85 o
   3   1   1    56068.07    54420.16    933.79 o
   4   1   1    21320.51    20656.33    677.45 o
   5   1   1      177.62      168.84     27.94 o
   6   1   1      763.79      733.36     63.35 o
   7   1   1     8884.11    10232.61   1260.13 o
   8   1   1     1042.91      779.96    162.10 o
   9   1   1    22726.94    19361.66   3557.28 o
  10   1   1      499.40      301.41     82.42 o
  11   1   1      468.23      381.85     96.46 o
  12   1   1     7079.30     4450.06   1488.60 o
  13   1   1     2058.70     1714.57    430.67 o
  14   1   1     2744.76     3246.47    387.46 o
  15   1   1       23.48      457.72    377.86 o
   1   2   1    39415.09    39212.81    577.05 o
   2   2   1    36375.99    35930.55    622.28 o
   3   2   1     8697.96     8754.47    159.10 o
   4   2   1    16887.81    16101.86    400.26 o
   5   2   1    10085.31    10108.64    146.23 o
   7   2   1     9441.68     9513.92    130.48 o
   8   2   1      128.50      144.16     86.17 o
   9   2   1     5066.07     4497.87    762.92 o
  10   2   1       38.97      267.65    108.18 o
  11   2   1     5660.45     4593.73   1113.64 o
  12   2   1     1284.58      922.92    205.53 o
  13   2   1     2798.87     1654.78    417.07 o
  14   2   1        2.01      370.88    176.15 o
  15   2   1      386.49      722.54    449.13 o
   0   3   1       27.20      102.42     68.04 o
   2   3   1    57021.80    59078.72   1642.46 o
   3   3   1     3424.52     3336.80    106.41 o
   4   3   1    37083.58    37125.20   1179.30 o
   5   3   1    27109.61    27106.65    665.91 o
   6   3   1     8690.53     8666.25    167.53 o
   7   3   1      171.28      282.33     55.15 o
   8   3   1     8381.37     8547.87    345.05 o
   9   3   1      292.18      423.22    104.10 o
  10   3   1      786.36      841.07    192.25 o
  11   3   1      312.38      355.19    171.16 o
  12   3   1     2336.60     1539.08    571.47 o
  13   3   1      443.28      413.94    136.91 o
  14   3   1     9471.68     8875.21   1931.40 o
   3   4   1      416.09      329.96     64.24 o
   4   4   1     5169.98     5132.13    228.85 o
   5   4   1     9323.28     9529.57    616.20 o
   6   4   1    15224.78    15338.73    288.42 o
   7   4   1    10376.97    10393.70    173.07 o
   8   4   1     1363.60     1204.52    118.03 o
   9   4   1      256.28      340.61    132.39 o
  10   4   1     2320.73     1940.89    253.19 o
  11   4   1     7908.31     8516.92    517.02 o
  12   4   1      195.17      556.29    197.81 o
  13   4   1     3090.50     2168.20    614.61 o
  14   4   1      410.03      507.29    181.16 o
   7   5   1    19325.73    19021.19    594.62 o
   8   5   1    11168.57    11318.09    322.15 o
   9   5   1    21894.98    21819.58    450.99 o
  10   5   1    10926.41    11051.52    479.34 o
  11   5   1      295.76      398.89    221.25 o
  12   5   1     1051.39      997.86    211.01 o
  13   5   1     1988.04     1407.99    404.53 o
  14   5   1     1780.53     1112.85    597.21 o
   9   6   1      273.39      300.88    192.25 o
  10   6   1     4338.45     3404.95    537.70 o
  11   6   1      329.36      775.74    465.42 o
  12   6   1     2023.84     2136.47    465.85 o
  13   6   1     1231.27     1232.95    323.24 o
  14   6   1        9.49      164.04    355.70 o
   2   0   2     1034.79      922.55    111.55 o
   6   0   2     7143.25     6558.46   1005.08 o
   8   0   2     5855.75     4686.79   1186.01 o
  12   0   2     6125.07     6268.17    822.89 o
   1   1   2       73.12      111.52     21.70 o
   2   1   2     1364.68     1356.64     63.88 o
   3   1   2    29968.46    29238.78    940.21 o
   4   1   2      283.08      310.32     30.88 o
   5   1   2     1818.22     1668.52    114.73 o
   6   1   2      233.18      251.42     53.35 o
   7   1   2    14143.99    13373.73   1510.64 o
   8   1   2     5526.91     4958.08    688.20 o
  10   1   2     6431.85     4880.67   1156.57 o
  11   1   2       76.54      235.04    149.50 o
  12   1   2      225.55      321.42    167.07 o
  13   1   2     1503.31     1140.96    285.82 o
   0   2   2     5041.78     5004.84    133.16 o
   1   2   2       84.41      151.40     33.54 o
   2   2   2      397.05      356.91     38.74 o
   3   2   2      394.94      494.82     78.02 o
   4   2   2      257.93      252.74     48.63 o
   5   2   2    33059.17    34717.64    454.23 o
   6   2   2      139.09      278.50     61.75 o
   7   2   2    27356.17    26443.54   2198.02 o
   8   2   2     5661.20     5163.46    519.13 o
   9   2   2        4.37      291.09    165.00 o
  10   2   2     8044.46     5244.85   2268.99 o
  11   2   2     4229.24     2809.62    802.45 o
  12   2   2     1615.96     1280.19    354.51 o
  13   2   2      684.27      673.04    277.32 o
   1   3   2     4456.37     4643.20    139.65 o
   2   3   2    21126.92    22001.19    396.93 o
   3   3   2     6034.60     6077.08    152.22 o
   4   3   2     2014.24     2146.04    137.37 o
   5   3   2     4967.35     5344.18    173.65 o
   6   3   2      769.13      788.60     79.60 o
   7   3   2      510.68      670.12    102.74 o
   8   3   2    16543.34    16974.53    337.64 o
   9   3   2      629.15      518.98    149.85 o
  11   3   2      713.73      530.50    204.81 o
  12   3   2     2664.98     1024.93    567.40 o
  13   3   2        0.10      405.18    200.21 o
   0   4   2    21209.52    18503.53   1036.98 o
   1   4   2    13997.59    14428.46    906.72 o
   2   4   2    22758.32    22643.39    693.69 o
   3   4   2     2532.72     2542.11    115.91 o
   4   4   2      104.34      275.79    101.78 o
   5   4   2    43622.58    45036.17   1307.67 o
   6   4   2     1250.72     1310.47    155.80 o
   7   4   2       14.13      269.25    100.44 o
   8   4   2     1430.83     1659.14    214.05 o
   9   4   2      727.30      439.43    266.14 o
  10   4   2     8661.79     6790.55   4048.77 o
  11   4   2      414.68      652.03    240.67 o
  12   4   2     1782.79      869.88    374.29 o
  13   4   2      375.97      362.17    211.17 o
   1   5   2      343.50      474.24    191.09 o
   2   5   2    21984.69    22594.11   2017.78 o
   3   5   2    18284.96    18488.82   2097.55 o
   4   5   2    14861.96    13257.47   1595.06 o
   5   5   2     2701.23     2618.89    205.54 o
   6   5   2     1257.90     1575.20    188.93 o
   7   5   2       80.48      158.65     94.27 o
   8   5   2      316.20      448.42    219.64 o
   9   5   2     1870.50     1332.65    299.77 o
  10   5   2      696.89      460.23    312.82 o
  11   5   2       72.68      237.19    331.30 o
  12   5   2      247.62      336.14    238.15 o
   6   6   2     4378.98     4330.80    343.31 o
   7   6   2     4720.42     5296.89    329.35 o
   7   7   2     5430.79     5564.82    393.90 o
   2   0   3       20.36      166.72     73.64 o
   4   0   3     4928.52     5049.67    149.42 o
   6   0   3    23853.74    23053.69    502.57 o
   8   0   3       37.74      175.94    173.80 o
  10   0   3     2379.50     2532.58    294.05 o
  12   0   3    12669.97    13930.22    902.54 o
   0   1   3        7.88      191.25     70.71 o
   1   1   3     3282.24     3202.35    123.01 o
   2   1   3     5775.69     5341.46    172.93 o
   3   1   3    21685.75    22066.58    230.19 o
   4   1   3     8888.36     8624.20    143.07 o
   5   1   3      134.56      260.35     74.18 o
   6   1   3      244.86      242.33    102.73 o
   7   1   3     4830.46     4016.64   1062.21 o
   8   1   3      631.53      499.77    131.75 o
   9   1   3    12016.80    11269.94   2740.50 o
  10   1   3      310.11      347.51    155.46 o
  11   1   3      234.01      421.39    188.56 o
  12   1   3     4310.11     4352.20    419.35 o
   2   2   3    12660.89    12739.40    174.39 o
   3   2   3     2675.98     2332.22    243.92 o
   4   2   3     6956.55     6480.12    266.52 o
   5   2   3     4431.58     3520.15    828.18 o
   6   2   3        9.55      221.83    126.35 o
   7   2   3     4564.27     3340.49    761.67 o
   8   2   3      121.02      331.59    116.68 o
   9   2   3     2729.91     1596.55    521.81 o
  10   2   3       21.92      396.04    215.13 o
  11   2   3     3465.80     2909.21    933.12 o
  12   2   3      752.88      786.31    302.76 o
   0   3   3        1.28       36.89    108.35 o
   1   3   3        5.37      122.55     91.71 o
   2   3   3    22655.97    23044.04    539.62 o
   3   3   3     1403.77     1216.64    121.59 o
   4   3   3    16070.94    16978.82    499.72 o
   5   3   3    12350.51    11356.54   1732.03 o
   6   3   3     4032.54     3354.76    824.53 o
   7   3   3       43.42       97.30    123.29 o
   8   3   3     4306.40     3372.50    769.22 o
   9   3   3      150.07      346.44    154.56 o
  10   3   3      561.33      578.74    235.25 o
  11   3   3      192.16      437.26    254.97 o
  12   3   3     1526.86     1290.57    397.14 o
   1   4   3     7731.49     7961.76    224.60 o
   2   4   3      662.61      653.82    115.81 o
   3   4   3      170.54      185.27     83.81 o
   4   4   3     2658.62     2979.85    353.26 o
   5   4   3     4086.69     4322.01    308.02 o
   6   4   3     7599.30     7974.92   1075.46 o
   7   4   3     4922.88     4119.80    975.08 o
   8   4   3      782.52     4053.61   2087.88 o
   9   4   3      158.98      651.18    322.21 o
  12   4   3      121.47      505.80    440.37 o
   0   5   3      599.43      770.52    174.93 o
   1   5   3    10055.79     9643.33    291.00 o
   2   5   3      948.70      866.01    125.72 o
   3   5   3     4149.96     4152.44    258.10 o
   4   5   3     1660.42     1510.06    226.60 o
   5   5   3     2337.58     1939.95    187.95 o
   6   5   3      319.45      460.32    233.81 o
   7   5   3    10214.20    10774.19    763.61 o
   8   5   3     5750.01     4827.42    500.74 o
  11   5   3      206.64      315.61    326.98 o
   2   6   3     8576.44     8702.57    453.35 o
   3   6   3     8442.28     8513.69    426.80 o
   4   6   3     2325.65     2853.37    391.46 o
   5   6   3      126.69      316.20    273.88 o
   6   6   3     9467.75     8966.68    454.73 o
   7   6   3     1594.06     1307.40    710.99 o
   8   6   3     1308.53     1254.08    356.67 o
   9   6   3      180.84      312.53    348.34 o
  11   6   3      253.72      548.28    381.75 o
  11   7   3      139.86      428.91    632.33 o
   0   0   4    78293.02    81866.06   1022.67 o
   2   0   4      559.50      466.05    168.02 o
   4   0   4       25.49      243.03    124.15 o
   6   0   4     2409.82     2892.01    468.63 o
   1   1   4      102.18      275.91     94.40 o
   2   1   4      545.61      563.56    116.67 o
   3   1   4     9928.05    10128.93    285.09 o
   4   1   4       75.98      290.13    101.25 o
   5   1   4      787.88      615.52    277.16 o
   6   1   4      183.86      289.56    217.04 o
   7   1   4     5645.36     4813.83    350.87 o
   8   1   4     2471.09     1345.42    622.40 o
   9   1   4      366.52      609.79    497.10 o
   0   2   4     1741.86     1890.36    224.21 o
   1   2   4       27.98      253.94    121.16 o
   2   2   4      124.96      470.27    155.23 o
   3   2   4      230.71      427.65    136.03 o
   4   2   4       51.07      262.26    128.28 o
   5   2   4    12892.52    12735.91    454.80 o
   6   2   4       47.93      443.07    195.90 o
   7   2   4    11550.22    11663.45    431.24 o
   8   2   4     2302.85     1697.71    358.54 o
   9   2   4       25.64      433.92    227.06 o
   1   3   4     1742.65     1797.59    180.11 o
   2   3   4     7082.34     7288.40    267.43 o
   3   3   4     2079.35     1732.28    160.63 o
   4   3   4      972.14      663.77    158.02 o
   5   3   4     1769.55     2235.17    284.09 o
   6   3   4      186.51      499.50    182.47 o
   7   3   4      191.24      479.49    200.06 o
   8   3   4     7292.40     7105.57    408.63 o
   9   3   4      327.07      471.14    320.38 o
   0   4   4     7335.44     7663.44    543.79 o
   1   4   4     4238.42     3928.93    310.31 o
   2   4   4     9106.64     9684.01    447.77 o
   3   4   4     1060.93      928.71    179.59 o
   4   4   4       58.76      460.12    192.89 o
   5   4   4    16560.44    17649.13    814.69 o
   6   4   4      473.28      417.89    178.34 o
   7   4   4        0.11      579.77    237.91 o
   8   4   4      649.55      596.40    220.37 o
   9   4   4      261.66      360.82    356.61 o
   1   5   4      188.46      401.26    175.95 o
   2   5   4     7461.51     7989.66    493.30 o
   3   5   4     7247.41     6858.40    329.03 o
   4   5   4     5441.60     4339.53   1638.09 o
   5   5   4     1030.04     1026.46    248.07 o
   6   5   4      503.62      944.29    298.28 o
   7   5   4       22.11      482.19    232.88 o
   8   5   4       99.80      466.35    235.36 o
   9   5   4      983.69      874.89    599.28 o
   0   6   4     5727.44     6044.03   1651.89 o
   1   6   4      991.58      962.26    213.59 o
   2   6   4     3342.34     3117.42    408.84 o
   3   6   4     5781.58     5717.82    516.40 o
   4   6   4      544.55      635.83    299.35 o
   5   6   4     1346.41     1388.41    426.60 o
   6   6   4     1891.95     1707.88    290.27 o
   7   6   4     2235.68     2017.61    304.57 o
   8   6   4      481.32      617.15    284.53 o
   2   7   4     4471.74     4646.64    794.16 o
   3   7   4     1539.43      942.54    294.52 o
   4   7   4      657.96      458.83    324.78 o
   5   7   4      446.77      392.35    381.25 o
   6   7   4     5012.37     4823.51    482.04 o
   7   7   4     2210.76     1278.59    574.31 o
   8   7   4     1410.08     1257.97    385.66 o
   2   0   5       32.69      290.57    223.44 o
   0   1   5       13.40      247.80    323.01 o
   1   1   5      982.05      951.75    264.44 o
   2   1   5     1887.96     1262.77    372.14 o
   3   1   5     7197.09     7244.97    673.30 o
   1   2   5     5388.06     3820.76    602.44 o
   2   2   5     3786.21     4149.10    403.55 o
   3   2   5      565.75     1290.60    389.33 o
   1   3   5        9.27      107.69    334.36 o
   2   3   5     7759.21     7559.43    600.11 o
   3   3   5      486.09      583.04    369.16 o
   2   4   5      275.27      179.24    546.36 o