#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag
#
data_bertp3
_shelx_title ' Berthierite P3= 4.893 GPa in Pnam PADOVA'
_shelx_refln_list_code          4
_shelx_F_calc_maximum      274.08
_exptl_crystal_F_000       768.00
_reflns_d_resolution_high  0.7094
 
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    11.0340
_cell_length_b    13.5152
_cell_length_c     3.7136
_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     1463.86     1548.69     74.02 o
   4   0   0      617.12      681.76     81.22 o
   6   0   0    12557.89    12818.65    293.42 o
   8   0   0     8550.61     8417.74    358.80 o
  10   0   0    13572.46    14268.46    668.60 o
  12   0   0     8838.84     7512.54   1118.26 o
  14   0   0      118.12      244.70    248.11 o
   2   1   0     2278.40     2098.91     73.08 o
   3   1   0    51300.09    50119.45   1767.60 o
   4   1   0      196.41      180.01     36.90 o
   5   1   0     2993.20     2973.31    101.80 o
   6   1   0      167.79      161.84     55.99 o
   7   1   0    21571.05    21453.35    603.65 o
   8   1   0     7928.91     8193.90    243.37 o
   9   1   0     1324.88     1152.69     96.95 o
  10   1   0     8870.92     9070.84    592.97 o
  11   1   0       48.74      206.77    115.65 o
  12   1   0      477.86      436.01    150.12 o
  13   1   0     2244.36     2122.77    254.99 o
  14   1   0      344.19      394.52    200.57 o
   2   2   0      817.48      636.31    102.04 o
   3   2   0      430.55      438.60     90.49 o
   4   2   0      244.46      308.31     50.94 o
   5   2   0    53737.63    55378.77   3133.19 o
   6   2   0      202.52      199.16     66.71 o
   7   2   0    41407.30    40975.82   1171.02 o
   8   2   0     7823.42     7816.00    239.96 o
   9   2   0       36.01      143.93     92.49 o
  10   2   0    10476.32    10818.34    687.11 o
  11   2   0     5805.13     5801.03    562.31 o
  12   2   0     2517.80     2070.71    203.75 o
  13   2   0     1165.65     1182.77    184.98 o
  14   2   0     1519.48     1621.86    260.13 o
   4   3   0     3198.50     3079.47    212.27 o
   5   3   0     8580.33     8658.87    413.64 o
   6   3   0     1431.21     1456.90    142.48 o
   7   3   0      599.01      547.64    154.72 o
   8   3   0    23917.83    23811.85   1055.27 o
   9   3   0      644.88      461.82    132.81 o
  10   3   0     7537.75     7966.87    643.35 o
  11   3   0     1072.25      779.14    215.51 o
  12   3   0     4053.43     3125.69    523.54 o
  13   3   0        2.72      594.56    347.82 o
  14   3   0      534.74      734.28    309.54 o
   5   4   0    69877.52    71728.63    864.55 o
   6   4   0     2247.59     2310.11    258.11 o
   7   4   0       12.35      198.15    228.42 o
   8   4   0     1623.26     1481.44    259.28 o
   9   4   0      849.60       34.93    349.29 o
  11   4   0      735.87      627.97    261.85 o
  12   4   0     2493.64     2074.79    443.79 o
  13   4   0      497.62      587.45    356.13 o
  14   4   0     3566.17     4073.31    722.93 o
   8   5   0      602.02      328.55    220.98 o
   9   5   0     2400.16     1718.91    283.06 o
  10   5   0      793.52     1725.92    386.06 o
  11   5   0      218.68      390.81    366.43 o
  12   5   0      216.38      309.94    343.41 o
  14   5   0       35.62      188.62    402.77 o
   4   0   1    10049.26    10569.20    111.20 o
   6   0   1    51765.17    50980.00   1043.58 o
   8   0   1       27.00      224.92     79.94 o
  10   0   1     4833.26     4910.24    229.10 o
  12   0   1    22149.46    22933.83    800.16 o
  14   0   1      702.68      678.63    175.29 o
   0   1   1      193.15      248.91     25.83 o
   1   1   1     8252.06     7992.04    151.06 o
   2   1   1    14661.61    14097.66    209.88 o
   3   1   1    55524.04    56575.75    961.74 o
   4   1   1    21549.03    27563.71   2146.45 o
   5   1   1      238.85      262.28     24.82 o
   6   1   1      852.97      836.34     33.19 o
   7   1   1     8620.81     8789.01    185.43 o
   8   1   1     1148.24     1150.61     89.57 o
   9   1   1    24653.04    24354.65    454.33 o
  10   1   1      475.45      481.14    116.67 o
  11   1   1      497.52      511.47    108.00 o
  12   1   1     6815.02     6456.89    189.42 o
  13   1   1     2246.93     2360.88    183.85 o
  14   1   1     2927.84     2812.22    225.91 o
   1   2   1    39943.68    37559.09   2073.46 o
   2   2   1    35066.58    33300.49   1823.05 o
   3   2   1     9323.43     8652.83    362.03 o
   4   2   1    16890.56    28209.95   3501.62 o
   5   2   1     9511.21     9622.62    228.09 o
   7   2   1     9669.15     9416.38    238.72 o
   8   2   1      135.32      182.29     58.97 o
   9   2   1     5315.63     5192.50    139.42 o
  10   2   1       67.16      258.52    105.32 o
  11   2   1     5810.22     5643.41    439.48 o
  12   2   1     1161.07     1067.87    130.81 o
  13   2   1     2600.57     2180.66    146.15 o
  14   2   1       16.56      465.56    175.43 o
   4   3   1    37827.45    36435.89   1669.32 o
   5   3   1    24297.25    23531.97    904.15 o
   6   3   1     8841.88     8674.61    285.98 o
   7   3   1      140.05      272.95     70.51 o
   8   3   1     8802.40     8976.72    235.42 o
   9   3   1      345.26      414.68     87.79 o
  10   3   1      743.70      899.64    133.07 o
  11   3   1      341.26      320.03    153.86 o
  12   3   1     2462.51     1862.21    433.87 o
  13   3   1      637.68      567.05    237.86 o
  14   3   1    10594.38    11076.22    575.67 o
   6   4   1    16378.85    18017.92    383.99 o
   7   4   1    10458.59    10912.78    980.03 o
   8   4   1      967.99      900.26    163.45 o
   9   4   1      241.04     7627.56   6149.09 o
  10   4   1     1981.08     2326.66    487.72 o
  11   4   1     8818.14     8565.52    403.63 o
  12   4   1      397.32      441.29    250.86 o
  13   4   1     2945.01     2196.59    328.65 o
  14   4   1      239.54      607.94    401.50 o
   9   5   1    23295.09    26168.42    826.47 o
  10   5   1    10026.22    11943.60    597.50 o
  11   5   1      280.87      442.53    410.23 o
  12   5   1      993.21      841.07    318.16 o
  13   5   1     2346.79     2225.10    693.87 o
   4   0   2      344.48      479.40     62.18 o
   6   0   2     7688.63     7563.53    171.43 o
   8   0   2     5839.08     5682.62    438.27 o
  10   0   2     9983.00    10640.87    277.95 o
  12   0   2     6923.77     7264.70    270.53 o
  14   0   2      115.70      334.91    365.17 o
   1   1   2       80.95      123.31     23.45 o
   2   1   2     1560.49     1571.21     34.11 o
   3   1   2    29222.77    30070.02    323.74 o
   4   1   2      247.04      279.12     30.14 o
   5   1   2     1941.31     1947.93     50.26 o
   6   1   2      169.17      179.35     30.15 o
   7   1   2    14256.64    14531.24    329.50 o
   8   1   2     5520.84     5751.49    137.16 o
   9   1   2      909.71      879.72     99.06 o
  10   1   2     6287.66     6156.43    212.21 o
  11   1   2       45.41      371.02    108.36 o
  12   1   2      327.20      408.05    120.47 o
  13   1   2     1809.34     1542.08    207.05 o
  14   1   2      266.32      387.71    368.92 o
   0   2   2     4932.17     4655.76    315.32 o
   1   2   2       60.77       76.03     27.88 o
   2   2   2      470.52      446.36     34.43 o
   4   2   2      188.69      227.82     32.83 o
   5   2   2    34075.96    33128.93    745.72 o
   7   2   2    27593.09    28839.33   1062.18 o
   8   2   2     5236.57     5447.31    277.15 o
   9   2   2        5.80      190.28     97.86 o
  10   2   2     7563.54     7543.15    374.47 o
  11   2   2     4313.90     4349.74    196.22 o
  12   2   2     1895.94     1856.17    163.23 o
  13   2   2      869.50      975.86    209.77 o
  14   2   2     1149.76      763.01    813.63 o
   1   3   2     3662.32     3881.14    185.76 o
   2   3   2    21592.24    20200.46   1058.05 o
   3   3   2     6261.46     6197.07    305.66 o
   4   3   2     2038.38     1789.47    159.01 o
   5   3   2     4824.69     5154.06    384.90 o
   6   3   2      809.03      716.13     66.11 o
   7   3   2      391.63      394.95    110.08 o
   8   3   2    16593.83    16518.53    643.88 o
   9   3   2      524.80      515.49    135.16 o
  10   3   2     5553.85     4937.97    231.90 o
  11   3   2      761.86      708.45    224.74 o
  12   3   2     2992.44     2854.08    301.07 o
  13   3   2        0.24      477.36    282.74 o
   7   4   2        0.13      221.30    108.90 o
   8   4   2     1112.49    14946.88   5941.83 o
   9   4   2      584.84      572.13    304.74 o
  10   4   2     9577.51    10555.57    737.28 o
  12   4   2     1994.22      880.64    520.63 o
  13   4   2      384.69      298.39    418.59 o
   2   0   3        2.25      168.72     66.50 o
   4   0   3     4960.58     4923.94    147.00 o
   6   0   3    23446.17    23729.63    490.26 o
   8   0   3       38.62      101.00    211.97 o
  10   0   3     2333.26     3184.46    799.59 o
  12   0   3    12734.44    14257.62    914.92 o
   0   1   3        5.60      205.31     65.18 o
   1   1   3     3336.38     4818.25    644.73 o
   2   1   3     5688.24     5355.23    111.36 o
   3   1   3    21195.70    21787.73    329.10 o
   4   1   3     8850.40     8530.76    169.22 o
   5   1   3      162.24      260.74     61.62 o
   6   1   3      276.20      289.07     63.91 o
   7   1   3     4773.95     4713.14    192.51 o
   8   1   3      756.96      912.25    224.06 o
   9   1   3    12995.74    13948.45    406.40 o
  10   1   3      283.87      344.23    162.93 o
  11   1   3      244.66      693.89    233.95 o
  12   1   3     4054.64     3863.89    431.74 o
   1   2   3    16080.27    15085.44    386.98 o
   2   2   3    11883.79    15041.56   1030.86 o
   3   2   3     2802.97     2919.76     98.89 o
   4   2   3     6814.48     6599.47    140.63 o
   5   2   3     3949.23     3929.50    118.78 o
   7   2   3     4645.85     4549.63    246.22 o
   8   2   3      109.37      442.65    262.00 o
   9   2   3     2767.82     2733.33    254.56 o
  10   2   3       30.77      475.20    270.83 o
  11   2   3     3559.27     2850.80    409.78 o
   0   3   3        1.51      206.49     81.55 o
   1   3   3       11.86      177.06     62.87 o
   2   3   3    22789.87    22507.49    735.36 o
   3   3   3     1354.27     1265.72     91.06 o
   4   3   3    16392.28    16819.21    524.97 o
   5   3   3    10760.80    11090.76    304.84 o
   6   3   3     4076.54     3737.94    360.12 o
   7   3   3       17.72      285.59    144.81 o
   8   3   3     4544.30     3983.96    333.85 o
   9   3   3      170.40      250.16    238.64 o
  10   3   3      534.43      343.48    404.02 o
  11   3   3      215.41      167.16    238.49 o
   1   4   3     7680.02     7906.25    500.01 o
   2   4   3      367.03      361.25    106.19 o
   3   4   3      128.69      259.90     99.42 o
   4   4   3     2566.62     2328.90    294.23 o
   5   4   3     3852.65     3470.85    321.91 o
   6   4   3     7940.35     8886.71    615.26 o
   0   0   4    75120.16    77503.37   3075.56 o
   2   0   4      657.80      700.33    140.60 o
   4   0   4       33.27      275.00    148.39 o
   6   0   4     2574.65     2704.83    283.61 o
   8   0   4     2409.45     2007.38    534.01 o
  10   0   4     4859.29     4331.22    953.78 o
   1   1   4       88.97      425.64    106.18 o
   2   1   4      686.02      705.76    118.74 o
   3   1   4     9433.29     9721.95    183.48 o
   4   1   4       53.75      274.47     84.85 o
   5   1   4      864.80      908.93    108.05 o
   6   1   4      149.31      310.85     92.78 o
   7   1   4     5558.63     5631.09    320.52 o
   8   1   4     2404.16     2066.97    526.95 o
   9   1   4      317.46      402.78    384.30 o
  10   1   4     2756.92     2774.53    717.40 o
   0   2   4     1821.67     1638.29    191.23 o
   2   2   4      151.83      394.48    119.63 o
   3   2   4      260.63      357.13    114.32 o
   4   2   4       41.66      333.28    116.24 o
   5   2   4    13497.62    13184.66    409.43 o
   6   2   4       54.17      271.38    132.53 o
   7   2   4    11303.98    11935.60    301.53 o
   8   2   4     2007.09     1693.76    409.59 o
   9   2   4        7.69      695.15    451.90 o
   1   3   4     1409.77     1435.53    143.24 o
   2   3   4     7125.38     7185.35    376.29 o
   3   3   4     1965.46     1721.42    143.28 o
   4   3   4      903.85      851.27    207.84 o
   5   3   4     1539.36     1729.12    169.44 o
   6   3   4      213.54      169.62    289.62 o
   7   3   4      153.20      521.73    351.75 o
   8   3   4     7237.61     6495.15    814.11 o
   0   4   4     7599.66     6677.86    458.85 o
   1   4   4     3882.75     3611.54    413.98 o
   2   4   4     8480.32     8407.66    615.76 o
   3   4   4      981.77      908.66    184.70 o
   2   0   5        2.06      526.85    353.75 o
   0   1   5       34.66      368.62    390.34 o
   1   1   5     1059.09     1019.19    326.19 o
   2   1   5     1829.59      843.63    426.60 o