#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag
#
data_bertp4
_shelx_title ' Berthierite P4= 6.616 GPa in P n a m PADOVA'
_shelx_refln_list_code          4
_shelx_F_calc_maximum      482.28
_exptl_crystal_F_000       768.00
_reflns_d_resolution_high  0.7187
 
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    10.9404
_cell_length_b    13.3719
_cell_length_c     3.6973
_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     1547.69     1589.28     76.93 o
   4   0   0      723.25      679.42     99.39 o
   6   0   0    11878.10    12551.53    320.47 o
   8   0   0     8174.01     8571.45    278.71 o
  10   0   0    14604.24    23322.09   4967.86 o
  12   0   0     9534.44     9500.02    509.78 o
  14   0   0      109.51      334.86    229.36 o
   2   1   0     2417.21     2252.99     48.15 o
   3   1   0    51120.50    54505.49    722.58 o
   4   1   0      201.14      246.26     37.55 o
   5   1   0     3051.96     3015.74     92.49 o
   6   1   0      111.12      133.22     50.44 o
   7   1   0    22123.59    21548.20    344.89 o
   8   1   0     8142.00     7822.79    177.63 o
   9   1   0     1037.69     1154.84    142.76 o
  10   1   0     9098.94     8898.92    238.17 o
  11   1   0       52.90      106.54    139.34 o
  12   1   0      542.62      403.70    133.21 o
  13   1   0     2397.66     1956.00    220.81 o
  14   1   0      417.69      307.70    163.55 o
   3   2   0      398.41      459.28     68.92 o
   4   2   0      147.81      113.11     33.92 o
   5   2   0    53619.66    47064.71    459.22 o
   6   2   0      115.79      122.82     62.40 o
   7   2   0    42060.58    40258.08    892.22 o
   8   2   0     7395.26     7477.64    178.06 o
   9   2   0       40.12      186.27    116.21 o
  10   2   0    10683.32     9684.03    795.57 o
  11   2   0     5546.35     4810.10    372.13 o
  12   2   0     2910.75     2403.59    281.85 o
  13   2   0     1309.08     1248.22    202.87 o
  14   2   0     1334.37     1366.25    242.95 o
   4   3   0     3665.49     3530.37    221.23 o
   5   3   0     8830.02     8512.61    388.71 o
   6   3   0     1415.00     1298.75    230.26 o
   7   3   0      408.95      237.40    126.01 o
   8   3   0    24547.54    23453.15    750.91 o
   9   3   0      524.64      574.76    149.36 o
  10   3   0     8070.04     7962.89    629.83 o
  11   3   0      865.12      710.39    188.31 o
  12   3   0     4110.16     3654.57    317.91 o
  13   3   0        1.01      341.68    277.66 o
  14   3   0      288.76      680.78    298.63 o
   6   4   0     2441.13     1768.77    296.98 o
   7   4   0       27.38      139.58    168.27 o
   8   4   0     1467.45     1378.79    209.68 o
   9   4   0      712.67      406.59    154.87 o
  10   4   0    13342.49    12331.61    575.59 o
  11   4   0      607.28      486.03    293.37 o
  12   4   0     2484.57     2377.07    403.10 o
  13   4   0      520.91      770.86    411.49 o
  14   4   0     3281.24     3658.45    792.18 o
   9   5   0     2653.01     1909.29    272.33 o
  10   5   0      871.38      797.38    267.10 o
  11   5   0      233.50      343.15    279.65 o
  12   5   0      139.29      612.37    428.86 o
  13   5   0    10427.86     9680.14    629.44 o
   2   0   1       54.26       94.90     25.54 o
   4   0   1     9912.20     9424.03    180.47 o
   6   0   1    52326.70    52467.86    794.44 o
   8   0   1       40.66      218.78     79.91 o
  10   0   1     5187.55     5055.69    324.28 o
  12   0   1    21808.31    21973.74    670.93 o
  14   0   1      607.83      527.39    194.37 o
   0   1   1      288.24      361.28     39.02 o
   1   1   1     8072.24     7968.13     90.15 o
   2   1   1    13989.01    13319.84    209.42 o
   3   1   1    56385.39    58313.65    616.25 o
   4   1   1    21746.00    21112.51    266.39 o
   5   1   1      326.17      347.13     27.48 o
   6   1   1      907.34      857.11     32.68 o
   7   1   1     8448.61     8056.78    114.81 o
   8   1   1     1260.39     1149.67     84.15 o
   9   1   1    24783.31    23719.82    566.39 o
  10   1   1      458.61      423.00    100.88 o
  11   1   1      432.96      434.23     91.05 o
  12   1   1     6763.54     6415.83    169.30 o
  13   1   1     2624.02     2232.55    150.24 o
  14   1   1     3216.83     3077.91    215.95 o
   1   2   1    39568.48    42484.18    638.97 o
   2   2   1    32936.13    34379.70    623.68 o
   3   2   1     9797.64     9937.15    121.85 o
   4   2   1    16827.34    16655.12    390.32 o
   5   2   1     9065.81     8929.30    134.26 o
   7   2   1     9921.94     9605.41    205.47 o
   8   2   1      229.19      393.06     72.21 o
   9   2   1     5258.77     4734.73    164.33 o
  10   2   1       53.71      162.53     92.17 o
  11   2   1     6780.98     5904.82    224.52 o
  12   2   1     1157.20     1031.26    138.60 o
  13   2   1     2711.23     2136.65    248.72 o
  14   2   1       10.84      372.11    175.45 o
   0   3   1        7.24       93.25     57.85 o
   2   3   1    56377.73    63877.34   3122.15 o
   3   3   1     3302.73     3209.92    238.67 o
   4   3   1    38757.52    41579.99   2870.33 o
   5   3   1    21722.94    22304.48    265.52 o
   6   3   1     8810.22     9392.65    215.68 o
   7   3   1      246.53      281.55     57.29 o
   8   3   1     9572.45     9460.32    245.33 o
   9   3   1      365.14      457.29     88.32 o
  10   3   1      841.87      748.62    129.74 o
  11   3   1      241.40      526.60    183.59 o
  12   3   1     2729.84     2229.48    280.82 o
  13   3   1      618.50      601.13    168.94 o
  14   3   1    11340.06    11114.33    363.69 o
   4   4   1     5215.16     5237.44    270.36 o
   5   4   1     8879.94     9569.80    244.58 o
   6   4   1    16800.88    15396.10    463.72 o
   7   4   1     9148.33     9034.14    397.78 o
   8   4   1      716.45      810.58    179.87 o
   9   4   1      222.24      286.75    127.00 o
  10   4   1     1658.72     1545.99    250.54 o
  11   4   1     9547.80     8903.90    358.29 o
  12   4   1      477.94      578.28    246.63 o
  13   4   1     2489.37     2259.03    295.79 o
  14   4   1      236.85      511.13    225.38 o
   9   5   1    23895.42    22876.88    705.90 o
  10   5   1     8296.67     8323.24    468.12 o
  11   5   1      295.43      256.43    296.51 o
  12   5   1      900.71      633.21    424.26 o
   0   0   2   232595.30   209039.47   2942.31 o
   2   0   2     1068.20     1022.61     94.31 o
   4   0   2      437.53      527.39     44.85 o
   6   0   2     7062.90     6859.05    134.06 o
   8   0   2     5519.59     5494.35    202.19 o
  10   0   2    10420.86    10630.88    591.14 o
  12   0   2     7191.42     7237.55    528.07 o
   1   1   2       70.87      131.07     29.37 o
   2   1   2     1516.97     1517.45     35.63 o
   3   1   2    28287.64    27731.17    384.05 o
   4   1   2      207.02      268.84     36.87 o
   5   1   2     1904.43     1769.40     54.93 o
   7   1   2    14441.83    14449.83    203.83 o
   8   1   2     5509.07     5662.26    246.62 o
   9   1   2      747.15      703.14    106.32 o
  10   1   2     6362.21     5426.29    281.03 o
  11   1   2       38.95      196.73    105.46 o
  12   1   2      375.90      437.87    133.81 o
  13   1   2     1830.51     1403.44    180.53 o
  14   1   2      315.56      802.05    735.41 o
   0   2   2     4944.99     4869.30    127.44 o
   2   2   2      618.19      510.76     35.17 o
   3   2   2      290.68      289.18     23.72 o
   4   2   2      117.55      165.69     34.16 o
   5   2   2    32992.83    34464.08    818.75 o
   6   2   2       84.96      184.74     42.97 o
   7   2   2    27359.65    27667.28    517.02 o
   8   2   2     4922.07     4561.23    350.07 o
   9   2   2       10.96      166.43     91.92 o
  10   2   2     7603.67     7211.35    280.16 o
  11   2   2     4035.46     3953.65    217.73 o
  12   2   2     2174.11     1712.22    170.76 o
  13   2   2      963.59      923.19    216.67 o
   1   3   2     2885.47     2993.30    112.64 o
   2   3   2    20754.07    22844.08    519.91 o
   3   3   2     6528.44     6999.37    118.53 o
   4   3   2     2163.73     2299.02     83.52 o
   5   3   2     5042.54     5291.29    126.07 o
   6   3   2      878.73     4823.45   1500.22 o
   7   3   2      262.12      234.47     74.31 o
   8   3   2    16489.06    15971.88    634.38 o
   9   3   2      418.37      485.62    152.29 o
  10   3   2     5753.17     5320.01    267.58 o
  11   3   2      578.95      795.06    203.07 o
  12   3   2     3010.04     3048.03    262.58 o
  13   3   2        0.23      499.87    286.05 o
   0   4   2    22335.37    25034.74   1556.77 o
   1   4   2    12304.08    11757.12    907.83 o
   2   4   2    19739.83    20668.80    695.48 o
   3   4   2     3121.77     3288.06    179.50 o
   4   4   2        3.56      117.08    191.11 o
   5   4   2    43472.02    46931.47   1056.71 o
   6   4   2     1497.95     1511.51     80.12 o
   7   4   2       36.77      223.10     96.94 o
   8   4   2      983.94     1391.23    354.43 o
  12   4   2     1896.83     2062.24    464.17 o
  13   4   2      394.45      495.92    423.68 o
   1   5   2      122.05     4942.52   1840.72 o
   2   5   2    19397.44    21096.04   2869.79 o
   3   5   2    19657.54    22667.24   2326.77 o
   6   5   2      575.09      658.22    158.23 o
   7   5   2      361.07      625.78    353.11 o
   8   5   2      382.15      306.05    201.94 o
  13   5   2     7975.56     7933.93    980.15 o
   4   0   3     4482.50     4549.39    125.25 o
   6   0   3    22208.46    21665.42    627.75 o
   8   0   3       21.16      238.67    198.31 o
  10   0   3     2661.23     4241.08   1216.27 o
   0   1   3       46.19      138.63     57.42 o
   1   1   3     3082.98     3046.06     99.70 o
   2   1   3     5055.91     4644.61    112.82 o
   3   1   3    20778.70    20810.11    262.66 o
   4   1   3     8584.56     8329.04    137.78 o
   5   1   3      161.87      225.76     56.47 o
   6   1   3      282.80      247.40     55.74 o
   7   1   3     4332.14     3917.53    202.97 o
   8   1   3      740.82      645.33    156.17 o
   9   1   3    12448.13    11881.22    887.47 o
  10   1   3      254.84      301.73    205.28 o
  11   1   3      230.65      474.73    209.04 o
   1   2   3    14587.41    14775.02    185.08 o
   2   2   3    11050.11    10536.50    269.20 o
   3   2   3     3171.70     2865.84    203.67 o
   4   2   3     6488.01     6655.58    137.81 o
   5   2   3     3640.89     3779.87    120.62 o
   7   2   3     4759.92     4762.17    186.52 o
   8   2   3      161.24      250.91    156.52 o
   9   2   3     2537.58     2660.64    425.26 o
  10   2   3       22.88      166.46    278.24 o
  11   2   3     3826.01     3671.03    569.57 o
   0   3   3        0.53      129.31    107.62 o
   1   3   3       21.53      270.80    112.21 o
   2   3   3    21139.26    22656.28    311.95 o
   3   3   3     1230.93     1031.23    106.77 o
   4   3   3    15990.24    16765.24    218.05 o
   5   3   3     9328.83     9501.63    220.03 o
   6   3   3     4014.21     4270.27    169.74 o
   7   3   3       70.56      244.57    132.39 o
   8   3   3     4763.99     5483.07    380.82 o
   9   3   3      152.07      360.66    248.91 o
  10   3   3      530.38      445.37    250.04 o
  11   3   3      138.43      401.15    343.75 o
   1   4   3     7534.69     8677.69    205.86 o
   2   4   3      221.25      285.58    104.99 o
   3   4   3       77.12      251.63     88.07 o
   4   4   3     2354.29     2698.42    140.74 o
   5   4   3     3726.86     8795.00   2855.77 o
   6   4   3     7584.98     8112.04    510.88 o
   7   4   3     4244.50     4792.82    660.12 o
   9   4   3      124.38      153.12    384.99 o
  10   4   3      975.92     1018.59    408.79 o
  11   4   3     5194.01     6090.51    643.54 o
   0   5   3       15.46      241.22    113.87 o
   1   5   3    10520.38    12007.72    274.73 o
   2   5   3      619.72      740.16    164.88 o
   3   5   3     4395.23     4160.77    271.54 o
   4   5   3     1440.63     1285.53    149.98 o
   5   5   3     1654.49     1542.86    207.39 o
   6   5   3      141.84      243.53    192.04 o
  11   5   3      177.62      503.76    436.38 o
   1   6   3     1847.58     1553.96    158.33 o
   2   6   3     8101.04     8884.60    597.92 o
   3   6   3     5030.13     5879.50    347.97 o
   0   0   4    69957.74    80952.30   6371.59 o
   2   0   4      477.41      511.94    153.53 o
   4   0   4       77.08      221.46    129.29 o
   6   0   4     2161.54     2021.74    285.77 o
   8   0   4     2187.71     2045.70    469.25 o
   1   1   4       39.20     1373.59    610.30 o
   2   1   4      536.58      633.01    118.16 o
   3   1   4     8367.03     8853.98    181.16 o
   4   1   4       20.66      273.65     91.44 o
   5   1   4      755.43      963.53    135.90 o
   6   1   4       59.01      333.54    141.72 o
   7   1   4     5422.82     5598.71    259.69 o
   8   1   4     2196.88     1678.41    429.66 o
   9   1   4      300.03      269.44    406.81 o
   0   2   4     1675.62     1400.70    169.07 o
   1   2   4        1.19      194.47    108.27 o
   2   2   4      162.39      252.38    110.98 o
   3   2   4      143.36      206.88    100.52 o
   4   2   4       20.14      287.57     99.55 o
   5   2   4    11924.70    13980.85    238.77 o
   6   2   4       32.21      249.15    143.67 o
   7   2   4    10396.19    11386.09    326.96 o
   8   2   4     1852.85     1452.69    488.49 o
   1   3   4     1027.76     1307.07    178.94 o
   2   3   4     6345.44     6862.38    236.63 o
   3   3   4     1928.86     1898.35    156.32 o
   4   3   4      763.95     4353.06   1427.97 o
   5   3   4     1688.04     1575.46    167.55 o
   6   3   4      320.90     1486.77    460.52 o
   7   3   4       97.85      395.47    244.45 o
   8   3   4     6511.70     6513.24   1002.02 o
   0   4   4     6851.99     8249.11    486.68 o
   1   4   4     3459.87     3175.53    305.66 o
   2   4   4     7245.49     8094.81    320.31 o
   3   4   4     1165.05     1176.77    200.23 o
   4   4   4        0.94      255.21    135.39 o
   5   4   4    15508.06    17969.20    283.96 o
   6   4   4      505.07      691.63    171.53 o
   7   4   4       36.12      365.44    218.24 o
   8   4   4      403.47      289.78    519.91 o
   1   5   4       24.61      241.31    183.79 o
   2   5   4     6208.10     7296.61    352.11 o
   3   5   4     6956.82     8471.60    340.59 o
   4   5   4     3768.52     3633.24    435.85 o
   5   5   4      877.97      982.94    349.54 o
   6   5   4      227.86     1162.47    592.73 o
   7   5   4      103.86      522.37    247.42 o
   8   5   4      134.68      229.30    604.64 o
   0   6   4     6078.13     7688.76    544.19 o
   1   6   4      485.50      436.90    197.13 o
   2   6   4     3396.34     3684.05    261.33 o
   3   6   4     3879.30     4675.55    897.22 o
   4   6   4      516.10      541.57    337.14 o
   5   6   4     1391.51     1399.15    353.28 o
   7   6   4     1502.65     1368.36    406.94 o
   2   0   5        0.00      429.91    462.53 o