#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag
#
data_bertp5
_shelx_title ' Berthierite P5=7.408 GPa in Pnam PADOVA'
_shelx_refln_list_code          4
_shelx_F_calc_maximum      488.71
_exptl_crystal_F_000       768.00
_reflns_d_resolution_high  0.7172
 
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    10.9015
_cell_length_b    13.3136
_cell_length_c     3.6900
_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     1541.22     1435.13     77.64 o
   4   0   0      817.92      742.19     81.35 o
   6   0   0    11580.52    11986.87    491.40 o
   8   0   0     8577.18     8762.84    226.39 o
  10   0   0    14269.02    15043.68    382.32 o
  12   0   0     9614.96     9557.50    466.55 o
  14   0   0       44.92      410.42    228.46 o
   2   1   0     2525.25     2413.15    119.63 o
   3   1   0    50738.84    53574.54    918.36 o
   4   1   0      163.51      149.99     30.41 o
   5   1   0     3051.35     3135.28    124.47 o
   6   1   0       82.71      147.53     61.37 o
   7   1   0    22436.77    21791.16    469.14 o
   8   1   0     7996.72     7938.12    194.55 o
   9   1   0     1036.24      808.14     96.35 o
  10   1   0     9009.47     8770.10    248.95 o
  11   1   0       49.06      280.88    111.96 o
  12   1   0      532.29      560.29    161.91 o
  13   1   0     2348.05     2325.74    298.77 o
  14   1   0      567.03      615.76    186.59 o
  15   1   0     3972.46     4273.87    701.73 o
   2   2   0     1295.47     1142.30    106.39 o
   3   2   0      405.26      347.01     47.62 o
   4   2   0       87.36      180.64     60.95 o
   5   2   0    54092.70    55719.68    492.65 o
   6   2   0      128.01      244.85    101.29 o
   7   2   0    41625.73    41703.89    569.36 o
   8   2   0     7153.45     6681.09    357.81 o
   9   2   0       61.46      310.89    126.17 o
  10   2   0    10525.68    10064.55    330.82 o
  11   2   0     5214.76     4610.33    490.75 o
  12   2   0     2992.77     2398.05    241.24 o
  13   2   0     1232.40     1652.32    236.77 o
  14   2   0     1288.62     1104.33    252.28 o
  15   2   0    11143.16    12169.66    995.17 o
   4   3   0     3824.55     3776.30    224.44 o
   5   3   0     9027.86     8519.93    309.54 o
   6   3   0     1522.24     1738.24    546.16 o
   7   3   0      267.45      222.79    109.22 o
   8   3   0    24714.95    25334.82   1945.93 o
   9   3   0      561.56      470.73    140.11 o
  12   3   0     4339.29     3927.88    475.77 o
  13   3   0        9.58      535.14    238.46 o
  14   3   0      312.34      484.93    226.34 o
  15   3   0        4.59      616.06    467.57 o
   5   4   0    70168.40    69471.59    881.36 o
   6   4   0     2303.12     2103.08    210.65 o
   7   4   0       53.24       94.07    178.20 o
   8   4   0     1109.04     1245.13    278.33 o
   9   4   0      727.53      675.29    219.51 o
  10   4   0    14587.58    14717.11    629.30 o
  11   4   0      644.58      516.57    279.79 o
  12   4   0     2380.40     2782.69    514.85 o
  13   4   0      573.03      479.31    386.32 o
  14   4   0     2889.68     3156.56    358.93 o
   7   5   0      881.30      698.01    203.39 o
   8   5   0      767.92      750.56    266.55 o
   9   5   0     2728.75     2855.95    375.12 o
  10   5   0      839.92      778.98    265.28 o
  11   5   0      356.06      298.51    374.09 o
  12   5   0       67.51      469.17    387.17 o
  13   5   0    10448.57    11001.06    737.13 o
  14   5   0       37.86      138.85    410.48 o
   2   0   1       56.12      125.02     24.69 o
   4   0   1    10185.86    10155.19     77.48 o
   6   0   1    52331.04    54383.23    547.16 o
   8   0   1       29.29      271.71     79.65 o
  10   0   1     5566.69     5736.47    204.57 o
  12   0   1    21655.44    23074.01    428.99 o
  14   0   1      603.71      539.73    235.99 o
   0   1   1      353.60      445.60     40.03 o
   1   1   1     8051.45     8041.80     83.69 o
   2   1   1    13828.43    13549.35    128.38 o
   3   1   1    56704.78    58056.45    526.87 o
   4   1   1    22142.31    22412.99    335.92 o
   5   1   1      378.78      382.80     27.10 o
   6   1   1      968.40      941.86     31.48 o
   7   1   1     8339.01     8188.79    109.99 o
   8   1   1     1452.09     1474.79    107.61 o
   9   1   1    24732.09    25011.97    295.91 o
  10   1   1      406.93      324.74     88.10 o
  11   1   1      527.50      466.90    109.82 o
  12   1   1     6915.15     6850.94    177.02 o
  13   1   1     2576.14     2513.56    183.01 o
  14   1   1     3320.81     3367.87    245.50 o
   1   2   1    40005.07    41233.86    501.47 o
   2   2   1    32147.70    32567.60    484.73 o
   3   2   1    10226.57    10652.92    168.13 o
   4   2   1    17382.12    17324.79    213.24 o
   5   2   1     8614.27     8821.58    113.67 o
   7   2   1    10245.11     9756.81    267.06 o
   8   2   1      345.43      396.15     83.28 o
   9   2   1     5219.67     4920.77    168.43 o
  10   2   1       90.33      221.54    106.48 o
  11   2   1     7179.83     6439.77    551.11 o
  12   2   1     1107.99     1204.30    228.39 o
  13   2   1     2580.88     2228.74    187.58 o
  14   2   1       13.29      382.62    155.76 o
   0   3   1        7.69      120.12     61.58 o
   2   3   1    56703.53    62449.88   2774.13 o
   3   3   1     3581.51     2733.71    407.28 o
   4   3   1    39404.55    38148.89   1184.62 o
   5   3   1    20504.19    21483.12    921.03 o
   6   3   1     9204.94     9172.83    119.57 o
   7   3   1      322.37      440.33     70.15 o
   8   3   1     9834.43     9709.61    211.12 o
   9   3   1      311.78      354.54    103.37 o
  10   3   1      872.41     1044.83    225.79 o
  11   3   1      209.50      192.13    144.20 o
  12   3   1     2589.64     2612.90    176.80 o
  13   3   1      842.42      781.34    220.86 o
  14   3   1    11293.91    12661.41    411.11 o
   5   4   1     8323.43     7806.66    314.82 o
   6   4   1    17144.17    17428.86    543.75 o
   7   4   1     8771.19     8687.84    189.74 o
   8   4   1      490.75      525.22    134.01 o
   9   4   1      254.75      337.10    141.68 o
  10   4   1     1349.99     1079.85    257.11 o
  11   4   1     9456.67     9068.49    682.25 o
  12   4   1      429.15     1483.02    798.10 o
  13   4   1     2485.52     2269.60    262.69 o
  14   4   1      320.27      357.15    223.63 o
   8   5   1    10553.06     9967.58    330.05 o
   9   5   1    24733.10    22514.44    495.96 o
  10   5   1     8209.72     7469.54    663.66 o
  11   5   1      311.53      448.98    293.33 o
  12   5   1      724.52      826.53    301.06 o
  13   5   1     3486.96     2908.23    421.43 o
  14   5   1     2087.90     2284.09    976.79 o
   0   0   2   238840.70   215136.55   4391.38 o
   2   0   2     1109.08     1162.81     47.86 o
   4   0   2      515.54      569.61     48.92 o
   6   0   2     7113.07     7881.75    327.89 o
   8   0   2     5924.77     5575.75    286.42 o
  10   0   2    10501.86     9382.42    416.74 o
  12   0   2     7465.76     6908.77    520.98 o
   1   1   2       97.13      156.91     23.55 o
   2   1   2     1660.46     1697.89     42.46 o
   3   1   2    29086.94    29125.37    271.06 o
   4   1   2      188.78      204.94     26.94 o
   5   1   2     1965.11     1928.83     52.56 o
   6   1   2       82.07      158.58     36.10 o
   7   1   2    15121.06    14977.96    186.70 o
   8   1   2     5617.02     5447.68    157.94 o
   9   1   2      745.69      624.96    108.47 o
  10   1   2     6494.91     5878.13    202.97 o
  11   1   2       38.52      367.73    116.34 o
  12   1   2      382.29      339.79    132.95 o
  13   1   2     1878.53     1963.41    202.05 o
   0   2   2     4914.37     4496.99    188.49 o
   2   2   2      706.48      661.95     49.55 o
   3   2   2      298.80      358.56     43.48 o
   4   2   2       81.41      169.28     40.90 o
   5   2   2    34326.63    35403.46    371.87 o
   6   2   2      100.03      177.98     41.56 o
   7   2   2    27853.59    28146.22    537.33 o
   8   2   2     4906.22     5016.54    155.18 o
   9   2   2       21.13      394.49    127.95 o
  10   2   2     7716.93     7855.21    310.91 o
  11   2   2     3923.96     3955.32    391.47 o
  12   2   2     2294.93     2485.32    236.42 o
  13   2   2      942.42      755.28    191.32 o
   1   3   2     2418.20     2626.91    122.26 o
   2   3   2    21908.78    22577.07    506.28 o
   3   3   2     6864.81     7033.11    221.75 o
   4   3   2     2363.44     2320.19     89.37 o
   5   3   2     5276.84     5452.81    145.53 o
   6   3   2      950.66      939.40     85.37 o
   7   3   2      172.38      832.83    352.10 o
   8   3   2    17227.06    17212.82    315.20 o
   9   3   2      460.10      136.92    183.58 o
  10   3   2     5889.95     5976.02    273.40 o
  11   3   2      393.75      490.54    173.84 o
  12   3   2     3290.79     3463.55    375.93 o
  13   3   2        4.99      410.84    231.95 o
   0   4   2    23621.41    24393.57   2607.48 o
   1   4   2    12306.02    34080.86   8851.93 o
   2   4   2    19934.85    20032.15    689.96 o
   3   4   2     3342.29     3599.83    234.64 o
   4   4   2       60.94       65.71     64.57 o
   5   4   2    44681.91    46193.17   1964.98 o
   7   4   2       62.48      178.30     77.39 o
   8   4   2      756.71      744.72    285.42 o
  11   4   2      484.21      555.20    262.23 o
  12   4   2     1880.02     1889.68    396.35 o
  13   4   2      454.42      724.80    416.79 o
   1   5   2       62.54      115.81     96.40 o
   2   5   2    19407.98    20642.70   2215.96 o
   3   5   2    21208.54    22799.39   3047.80 o
   4   5   2    10716.38    11187.74   2170.49 o
   5   5   2     2909.45     2754.38    342.88 o
   6   5   2      343.66      299.21    195.78 o
   7   5   2      528.45      531.84    251.39 o
   7   6   2     3560.21     3427.30    370.82 o
   4   0   3     5025.92     5026.35    145.86 o
   6   0   3    23926.53    24318.63    465.32 o
   8   0   3       18.42      265.41    203.71 o
  10   0   3     2976.24     3191.23    386.07 o
   0   1   3       64.70      189.43     73.91 o
   1   1   3     3324.49     3110.33     89.88 o
   2   1   3     5286.00     5099.92    116.84 o
   3   1   3    22067.61    21985.67    274.98 o
   4   1   3     9283.81     8788.76    143.37 o
   5   1   3      190.27      227.10     55.29 o
   6   1   3      320.36      396.43     92.42 o
   7   1   3     4530.39     4290.48    261.19 o
   8   1   3      898.65      990.13    143.67 o
   9   1   3    13232.70    12035.47   1048.62 o
  10   1   3      235.37      376.56    230.52 o
  11   1   3      293.68      360.69    303.73 o
   1   2   3    15902.01    15546.69    163.38 o
   2   2   3    11359.48    11208.38    264.55 o
   3   2   3     3446.92     3536.47    164.46 o
   4   2   3     7123.38     6937.74    148.37 o
   5   2   3     3658.95     3866.09    126.86 o
   6   2   3        4.87      236.51     97.85 o
   7   2   3     5190.08     5772.58    247.26 o
   8   2   3      239.22      289.69    152.12 o
   9   2   3     2727.14     2161.09    522.95 o
  10   2   3       44.82      288.95    244.48 o
  11   2   3     4404.02     4087.62    551.59 o
   0   3   3        0.13      160.39    167.17 o
   1   3   3       39.13      646.72    194.43 o
   2   3   3    22528.40    23936.03    553.15 o
   3   3   3     1426.29     1450.58    126.63 o
   4   3   3    17314.17    18479.28    462.19 o
   5   3   3     9297.96     9480.87    310.60 o
   6   3   3     4448.62     5036.82    210.46 o
   7   3   3       99.38      180.05    122.59 o
   8   3   3     5182.18     6414.14    497.87 o
   9   3   3      134.65      368.94    243.50 o
  10   3   3      564.68    45171.38  26700.35 o
  11   3   3      127.60      443.40    352.05 o
   1   4   3     8644.33     8519.12    208.19 o
   2   4   3      116.02      221.99     86.92 o
   3   4   3       66.22      310.18     92.23 o
   4   4   3     2621.80     2629.16    220.87 o
   5   4   3     3667.70     3946.37    197.32 o
   6   4   3     8302.84     8734.60   1291.48 o
   7   4   3     4310.78     3972.82    263.79 o
   8   4   3      252.39      146.08    219.26 o
   9   4   3      161.74      454.84    321.90 o
  10   4   3      851.95     1130.43    374.39 o
  11   4   3     5534.17     6586.06    586.24 o
   0   5   3        1.32      172.68    118.78 o
   1   5   3    11962.30    12043.88    296.37 o
   2   5   3      600.48      502.56    124.10 o
   3   5   3     4927.45     4715.49    342.77 o
   4   5   3     1545.45     1275.90    187.28 o
   5   5   3     1441.20     1433.17    281.41 o
   6   5   3      119.81      232.79    275.99 o
   7   5   3    10255.95    11619.95   1651.95 o
   9   5   3    14180.76    14030.69    927.95 o
  10   5   3     4680.38     5034.32    474.02 o
  11   5   3      198.96      632.39    506.83 o
   1   6   3     1981.03     1787.98    253.34 o
   2   6   3     8661.81     9482.07   1816.24 o
   3   6   3     4459.12     4911.81    624.17 o
   4   6   3     2636.68     2421.90    311.58 o
   5   6   3        7.30     3409.31   4730.90 o
   6   6   3    12210.93    12738.35    987.25 o
  11   6   3      328.83      712.89    948.95 o
   0   0   4    78094.45    81813.99   2162.51 o
   2   0   4      555.11      499.77    144.22 o
   4   0   4      113.18      351.64    152.63 o
   6   0   4     2413.44     1685.51    296.83 o
   8   0   4     2504.01     1409.23    330.73 o
   1   1   4       67.16      354.05    103.86 o
   2   1   4      675.09      663.13    111.42 o
   3   1   4     9593.90     8676.03    191.47 o
   4   1   4       22.95      266.85    104.96 o
   5   1   4      855.77      891.32    151.04 o
   6   1   4       67.27      266.83    169.71 o
   7   1   4     6247.02     5931.74    289.45 o
   8   1   4     2506.00     2665.21    388.79 o
   9   1   4      295.56      425.46    431.58 o
   0   2   4     1817.79     1527.33    221.60 o
   1   2   4        0.68      229.43    115.76 o
   2   2   4      207.59      318.22    119.71 o
   3   2   4      157.71      178.02    111.44 o
   4   2   4       16.35      289.15    118.25 o
   5   2   4    13594.32    14331.75    280.53 o
   6   2   4       46.76      475.53    173.17 o
   7   2   4    11517.46    11654.73    346.90 o
   8   2   4     2018.95     2665.46    369.65 o
   9   2   4        1.43      188.98    414.85 o
   1   3   4      980.98      880.55    140.60 o
   2   3   4     7481.49     7826.13    240.49 o
   3   3   4     2200.38     2280.12    198.51 o
   4   3   4      964.97      772.31    137.00 o
   5   3   4     1891.52     1908.49    154.48 o
   6   3   4      347.04      534.47    182.75 o
   7   3   4       65.57      533.37    194.95 o
   8   3   4     7605.95     8323.94    930.77 o
   0   4   4     7970.38     8010.55    505.88 o
   1   4   4     3796.21     3809.55    295.90 o
   2   4   4     7937.50     8543.79    597.70 o
   3   4   4     1329.55     1496.57    210.41 o
   4   4   4       18.12      291.43    135.09 o
   5   4   4    17391.66    18404.33    596.22 o
   6   4   4      532.87      726.86    223.79 o
   7   4   4       57.67      344.16    192.19 o
   8   4   4      331.34      904.88    588.88 o
   1   5   4       19.51      253.89    168.56 o
   2   5   4     6796.69     6946.18    578.85 o
   3   5   4     8347.15     8735.27    618.58 o
   4   5   4     3857.94     3873.78    323.92 o
   5   5   4     1084.27      998.16    233.87 o
   6   5   4      156.60      401.98    202.69 o
   7   5   4      197.83      417.61    216.80 o
   8   5   4      202.10      711.78    684.59 o
   0   6   4     7690.20     7567.58    628.87 o
   1   6   4      476.17      745.44    252.67 o
   2   6   4     3652.57     3921.66    308.06 o
   3   6   4     3980.96     3452.04    612.57 o
   4   6   4      637.54      658.71    343.66 o
   5   6   4     1741.76     1589.49    399.25 o
   6   6   4     2128.14     2411.89    330.37 o
   7   6   4     1641.61     1336.58    255.01 o
   2   0   5        0.13      161.67    322.72 o
   1   1   5     1103.07      698.10    357.78 o
   2   1   5     1653.73     1363.47    614.09 o