# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
data_mnap 
_shelx_title ' Mn-apatite in P6(3)/m' 
_shelx_refln_list_code          4 
_shelx_F_calc_maximum      213.22 
_exptl_crystal_F_000       593.16 
_reflns_d_resolution_high  0.8395 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 '-x, -y, z+1/2' 
 'y, -x+y, z+1/2' 
 'x-y, x, z+1/2' 
 '-x, -y, -z' 
 'y, -x+y, -z' 
 'x-y, x, -z' 
 'x, y, -z-1/2' 
 '-y, x-y, -z-1/2' 
 '-x+y, -x, -z-1/2' 
 
_cell_length_a     9.5040 
_cell_length_b     9.5040 
_cell_length_c     6.3470 
_cell_angle_alpha  90.000 
_cell_angle_beta   90.000 
_cell_angle_gamma 120.000 
 
_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 
   0   1   0      498.17      357.83      4.20 o 
  -1   2   0       19.15       48.42      2.67 o 
   0   2   0      600.65      625.12     11.94 o 
  -2   3   0     2493.17     2694.54     24.57 o 
  -1   3   0     1168.46     1172.19     10.90 o 
   0   3   0    30489.82    32527.10    196.00 o 
  -3   4   0       55.04      184.65      4.53 o 
  -2   4   0      422.50      477.11     12.42 o 
  -1   4   0     5378.04     6122.41     36.34 o 
   0   4   0      982.08     1007.62     10.13 o 
  -4   5   0    11316.34    11723.47     73.44 o 
  -3   5   0      206.97      276.18      6.76 o 
  -2   5   0     6537.14     6732.10     45.69 o 
  -1   5   0     2463.12     2704.16     22.57 o 
   0   5   0       71.09       86.45      4.24 o 
  -5   6   0     2928.51     2964.07     25.99 o 
  -4   6   0      975.55      904.20     16.26 o 
  -3   6   0     2593.40     2597.57     20.91 o 
  -2   6   0     3885.56     4232.96     28.99 o 
  -1   6   0      154.17      157.18      5.95 o 
   0   6   0      813.68      818.94     12.68 o 
  -6   7   0      951.92      993.85     14.31 o 
  -5   7   0     7491.13     7223.34     50.58 o 
  -4   7   0     1427.03     1406.27     15.70 o 
  -3   7   0     2167.84     2166.46     18.92 o 
  -2   7   0     5767.23     5724.41     42.47 o 
  -1   7   0     2157.43     1988.66     20.73 o 
   0   7   0       67.15       73.94      7.16 o 
  -7   8   0     5175.52     5165.40     41.11 o 
  -6   8   0        1.05       11.04      6.81 o 
  -5   8   0      687.48      701.08     13.75 o 
  -4   8   0     5075.38     5036.01     40.31 o 
  -3   8   0     2854.40     2790.04     27.37 o 
  -2   8   0      144.56      243.29      8.95 o 
  -1   8   0     2260.91     2382.98     23.94 o 
   0   8   0     1704.17     1809.14     24.74 o 
  -8   9   0      391.39      388.80     12.03 o 
  -7   9   0       12.86      121.64      9.86 o 
  -6   9   0       50.81       63.95      8.80 o 
  -5   9   0       91.12      115.37      9.54 o 
  -4   9   0      146.12      171.66      9.04 o 
  -3   9   0       30.50       53.78      8.15 o 
  -2   9   0     1852.31     1787.79     22.24 o 
  -1   9   0     1225.25     1199.27     19.60 o 
   0   9   0      158.73      187.96     11.48 o 
  -9  10   0      154.99      149.68     11.41 o 
  -8  10   0     2380.15     2105.11     29.26 o 
  -7  10   0     1059.22      988.46     20.76 o 
  -6  10   0       51.12       85.58     10.79 o 
  -5  10   0     3175.19     3057.63     42.06 o 
  -4  10   0      980.08      963.75     23.66 o 
  -3  10   0      130.41      171.07     10.59 o 
  -2  10   0     2316.09     2302.54     28.23 o 
  -1  10   0      170.74      168.16     11.91 o 
  -7  11   0     1047.50     1073.56     22.43 o 
  -6  11   0      447.66      555.75     16.76 o 
  -5  11   0     1795.33     1524.94     43.56 o 
  -4  11   0     1276.54     1288.54     27.49 o 
   0   1   1      309.36      284.95      2.79 o 
  -1   2   1        7.20       39.95      2.00 o 
   0   2   1     1818.92     1687.33     13.59 o 
  -2   3   1     9717.98     9943.78     41.53 o 
  -1   3   1     7559.81     7597.81     43.40 o 
   0   3   1     1197.67     1174.58      7.53 o 
  -3   4   1       16.42       48.00      2.54 o 
  -2   4   1       30.44       60.11      2.63 o 
  -1   4   1     3026.61     2941.38     16.10 o 
   0   4   1      110.30      127.74      3.05 o 
  -4   5   1       15.18       24.40      2.50 o 
  -3   5   1     1227.31     1475.00     11.72 o 
  -2   5   1     6497.36     6548.15     30.59 o 
  -1   5   1      369.26      420.38      6.10 o 
   0   5   1     2856.77     2833.83     15.05 o 
  -5   6   1     4084.06     4402.19     27.01 o 
  -4   6   1     3465.42     3318.11     17.96 o 
  -3   6   1     1649.11     1701.85     10.97 o 
  -2   6   1      184.68      333.05      9.99 o 
  -1   6   1     1392.06     1455.34     15.00 o 
   0   6   1     1837.31     1799.69     12.09 o 
  -6   7   1       66.24      114.50      4.74 o 
  -5   7   1     2409.58     2292.63     15.04 o 
  -4   7   1      904.44     1112.65     11.26 o 
  -3   7   1        4.11       16.88      3.95 o 
  -2   7   1       33.80       56.39      4.27 o 
  -1   7   1      206.89      218.15      5.83 o 
   0   7   1       96.43      110.72      5.33 o 
  -7   8   1      626.37      723.18     12.85 o 
  -6   8   1        3.71       41.32      5.08 o 
  -5   8   1        5.39       20.19      5.87 o 
  -4   8   1      927.42      965.84     11.28 o 
  -3   8   1       30.34       26.60      4.62 o 
  -2   8   1       41.92       56.48      4.92 o 
  -1   8   1      713.91      686.32     10.12 o 
   0   8   1       59.82       45.90      5.94 o 
  -8   9   1       81.50      126.84      6.71 o 
  -7   9   1        1.62       27.06      6.03 o 
  -6   9   1     5053.37     4850.96     31.73 o 
  -5   9   1        3.07      116.01      6.08 o 
  -4   9   1      187.34      187.70      6.71 o 
  -3   9   1        0.49       40.93      5.53 o 
  -2   9   1      354.45      328.81      7.99 o 
  -1   9   1       44.38      123.44      6.91 o 
   0   9   1     1779.78     1742.23     16.82 o 
  -9  10   1       16.35       42.14      7.48 o 
  -8  10   1       82.15      122.33      8.39 o 
  -7  10   1        1.54       35.66      7.53 o 
  -6  10   1      432.49      456.69     10.34 o 
  -5  10   1      472.01      502.28     10.35 o 
  -4  10   1      269.17      363.51      9.20 o 
  -3  10   1       41.73       43.88      6.57 o 
  -2  10   1     1036.44     1000.32     14.10 o 
  -1  10   1        9.59       17.92      7.20 o 
  -7  11   1      163.71      207.37      9.52 o 
  -6  11   1        0.19       36.79      7.88 o 
  -5  11   1      860.27      791.34     13.79 o 
  -4  11   1      262.61      218.83     11.07 o 
   0   0   2    21370.27    19740.46    196.55 o 
   0   1   2     1879.05     1864.44     10.11 o 
  -1   2   2     6931.34     6887.70     33.00 o 
   0   2   2     5318.20     5013.74     21.27 o 
  -2   3   2     2842.48     2617.54     12.82 o 
  -1   3   2      686.50      691.03      5.94 o 
   0   3   2      268.95      382.36      5.22 o 
  -3   4   2    10265.70     9631.04     41.03 o 
  -2   4   2     9110.17     9102.56     42.01 o 
  -1   4   2     1541.11     1653.24     10.97 o 
   0   4   2     7125.53     6974.85     30.39 o 
  -4   5   2       29.19       52.47      2.93 o 
  -3   5   2     6537.74     6244.88     28.67 o 
  -2   5   2       14.35       23.80      2.95 o 
  -1   5   2     1389.77     1358.33      9.59 o 
   0   5   2     7322.02     7163.53     33.03 o 
  -5   6   2      427.85      508.13      9.51 o 
  -4   6   2     1230.21     1364.92     14.53 o 
  -3   6   2     1317.59     1327.69     10.25 o 
  -2   6   2       10.34       37.86      3.63 o 
  -1   6   2      478.83      488.06      6.59 o 
   0   6   2     1669.57     1633.82     12.13 o 
  -6   7   2      712.71      703.08      9.11 o 
  -5   7   2      603.83      637.48      8.49 o 
  -4   7   2        2.15       34.30      4.78 o 
  -3   7   2     9409.63     9337.69     46.27 o 
  -2   7   2     2302.60     2558.38     16.42 o 
  -1   7   2      983.36      930.46     10.30 o 
   0   7   2     3110.96     3080.98     20.25 o 
  -7   8   2       59.26      104.66      5.93 o 
  -6   8   2     2514.48     2472.64     18.25 o 
  -5   8   2      523.00      607.72     11.99 o 
  -4   8   2       71.38       70.35      5.45 o 
  -3   8   2     8764.03     8609.91     43.39 o 
  -2   8   2      110.76      169.62      5.97 o 
  -1   8   2      210.40      298.88      7.39 o 
   0   8   2     4610.14     4456.20     27.79 o 
  -8   9   2      367.60      331.37      9.34 o 
  -7   9   2      406.07      472.81     11.81 o 
  -6   9   2     3442.68     3285.71     23.50 o 
  -5   9   2       49.64       44.27      6.29 o 
  -4   9   2      407.62      386.24      8.52 o 
  -3   9   2     1795.46     1753.16     15.50 o 
  -2   9   2        2.78        2.10      6.09 o 
  -1   9   2       90.40       90.60      7.01 o 
   0   9   2     1568.26     1514.04     16.70 o 
  -8  10   2      213.21      212.20      9.67 o 
  -7  10   2       94.83      110.10      8.19 o 
  -6  10   2      685.83      738.22     15.80 o 
  -5  10   2      949.63      913.02     13.56 o 
  -4  10   2       13.22        5.34      6.44 o 
  -3  10   2     1274.03     1222.59     15.28 o 
  -2  10   2      730.62      646.27     11.98 o 
   0   1   3       12.26       21.13      2.50 o 
  -1   2   3     2448.85     2300.57     18.52 o 
   0   2   3       70.98       88.98      2.87 o 
  -2   3   3     5826.95     5694.28     24.14 o 
  -1   3   3     6467.04     6140.60     26.85 o 
   0   3   3      626.77      647.55      8.76 o 
  -3   4   3     1001.54     1081.95      7.99 o 
  -2   4   3      141.66      132.70      3.54 o 
  -1   4   3     2395.93     2302.07     13.56 o 
   0   4   3       66.80       50.68      3.31 o 
  -4   5   3        2.35       11.24      3.46 o 
  -3   5   3     1977.56     2002.80     12.30 o 
  -2   5   3     1178.55     1079.79      9.01 o 
  -1   5   3      563.68      572.81      7.05 o 
   0   5   3       32.81       57.63      7.92 o 
  -5   6   3     2469.75     2489.19     15.75 o 
  -4   6   3     2554.72     2472.91     15.67 o 
  -3   6   3      268.53      265.23      5.54 o 
  -2   6   3      800.09      912.79      9.65 o 
  -1   6   3      787.47      754.56      8.70 o 
   0   6   3     1906.23     1932.11     14.05 o 
  -6   7   3      331.66      386.12      8.40 o 
  -5   7   3     1974.57     1985.44     17.30 o 
  -4   7   3     1461.56     1582.24     13.46 o 
  -3   7   3       16.68       30.23      4.85 o 
  -2   7   3       35.89       32.29      4.58 o 
  -1   7   3       39.84       33.11      5.08 o 
   0   7   3      692.31      690.62     10.46 o 
  -7   8   3      226.05      254.04      8.09 o 
  -6   8   3      111.67      130.94      6.69 o 
  -5   8   3      216.35      226.97      7.29 o 
  -4   8   3       34.51       20.00      5.47 o 
  -3   8   3      154.09      136.29      6.45 o 
  -2   8   3        0.69        3.45      6.47 o 
  -1   8   3     1259.38     1263.11     14.33 o 
   0   8   3       12.22       20.37      6.66 o 
  -8   9   3       15.20       18.73      7.51 o 
  -7   9   3       34.39       79.73      7.91 o 
  -6   9   3     2386.87     2324.55     20.40 o 
  -5   9   3       14.62       67.94      6.95 o 
  -4   9   3       39.78       23.43      6.66 o 
  -3   9   3      291.33      347.37      9.41 o 
  -2   9   3      417.57      386.93      9.94 o 
  -1   9   3      182.30      245.72     10.70 o 
   0   9   3     1564.02     1566.08     23.44 o 
  -7  10   3      212.06      194.28     10.14 o 
  -6  10   3      235.64      256.97     10.26 o 
  -5  10   3      279.62      252.96      9.32 o 
  -4  10   3      142.10      217.09     10.30 o 
  -3  10   3       19.55       50.73      8.10 o 
   0   0   4    45464.52    42403.36    483.15 o 
   0   1   4      144.95      134.96      3.91 o 
  -1   2   4      130.84      137.93      3.91 o 
   0   2   4      153.65      137.62      5.69 o 
  -2   3   4      600.45      586.12     10.22 o 
  -1   3   4     1580.63     1633.76     11.31 o 
   0   3   4     8001.13     7407.19     35.50 o 
  -3   4   4      199.04      209.17      5.93 o 
  -2   4   4      168.36      170.35      4.52 o 
  -1   4   4        4.40        7.43      4.11 o 
   0   4   4      411.00      381.73      7.44 o 
  -4   5   4     3955.94     3989.71     23.00 o 
  -3   5   4      216.57      217.77      5.39 o 
  -2   5   4     1800.60     1781.46     13.27 o 
  -1   5   4     1434.08     1425.28     12.53 o 
   0   5   4      284.19      279.65      7.48 o 
  -5   6   4     1916.58     1995.33     18.15 o 
  -4   6   4     1667.15     1757.39     14.58 o 
  -3   6   4     1138.65     1116.17     11.11 o 
  -2   6   4     1460.68     1540.90     13.36 o 
  -1   6   4      233.54      223.90      6.94 o 
   0   6   4      544.26      517.86      8.62 o 
  -6   7   4      273.43      248.56      7.90 o 
  -5   7   4     2197.87     2152.56     17.98 o 
  -4   7   4      871.33      921.21     12.75 o 
  -3   7   4     1185.46     1189.87     13.45 o 
  -2   7   4     1381.62     1493.48     14.15 o 
  -1   7   4     1871.25     1860.08     15.82 o 
   0   7   4       61.72       51.63      7.28 o 
  -7   8   4     2328.87     2379.95     23.97 o 
  -6   8   4       22.79       23.15      7.24 o 
  -5   8   4      245.47      290.46     11.00 o 
  -4   8   4     2970.81     2863.74     28.81 o 
  -3   8   4     1583.34     1569.35     16.85 o 
  -2   8   4      303.66      299.69      8.93 o 
  -1   8   4     1354.50     1311.66     16.03 o 
   0   8   4      743.23      706.60     14.54 o 
  -7   9   4       62.84       66.41      9.45 o 
  -6   9   4        2.83        1.92      7.57 o 
  -5   9   4      241.40      225.93     12.92 o 
  -4   9   4       99.30       95.49      8.50 o 
  -3   9   4       88.27       95.33      8.67 o 
  -2   9   4      884.90      919.29     15.80 o 
   0   1   5       14.67       11.88      5.16 o 
  -1   2   5       30.47       24.79      5.16 o 
   0   2   5      954.36      930.72     10.78 o 
  -2   3   5     2346.51     2376.22     15.99 o 
  -1   3   5     1464.41     1492.25     12.39 o 
   0   3   5      130.55      137.25      6.11 o 
  -3   4   5        9.23       -1.00      5.16 o 
  -2   4   5       76.33       75.37      5.57 o 
  -1   4   5      664.08      673.85      9.76 o 
   0   4   5       66.54       49.35      5.81 o 
  -4   5   5       15.34       12.51      6.45 o 
  -3   5   5       95.93       81.57      6.38 o 
  -2   5   5     2887.04     2917.67     20.15 o 
  -1   5   5       92.36      102.69      6.29 o 
   0   5   5     1517.81     1558.36     15.01 o 
  -5   6   5     1639.75     1606.74     18.89 o 
  -4   6   5      730.10      773.71     15.10 o 
  -3   6   5      751.85      775.88     14.91 o 
  -2   6   5       55.16       40.24      6.84 o 
  -1   6   5      403.88      399.51      9.13 o 
   0   6   5      620.84      680.98     15.86 o 
  -6   7   5        8.97       17.72      7.58 o 
  -5   7   5      741.29      712.89     12.25 o 
  -4   7   5       84.00       62.12      7.79 o 
  -3   7   5        0.41       -0.65      7.56 o 
  -2   7   5       18.25       11.65      6.56 o 
  -1   7   5       64.36       51.34      7.10 o 
   0   7   5        0.54       -1.91      7.99 o 
  -6   8   5        0.36       -8.34      8.34 o 
  -5   8   5       31.67       14.16      8.70 o 
  -4   8   5      551.78      521.84     14.14 o 
  -3   8   5        1.29        0.78      7.87 o 
  -2   8   5       57.65       51.18      8.12 o 
   0   0   6     5188.12     5638.99    182.74 o 
   0   1   6      405.86      398.85      9.66 o 
  -1   2   6     2904.84     2990.31     23.05 o 
   0   2   6      220.35      239.17      8.07 o 
  -2   3   6       30.65       36.65      6.80 o 
  -1   3   6       20.19       15.34      6.53 o 
   0   3   6       40.87       43.79      7.03 o 
  -3   4   6      786.01      904.65     19.11 o 
  -2   4   6     1872.69     1868.34     20.07 o 
  -1   4   6      645.28      629.81     15.09 o 
   0   4   6     1275.18     1395.97     14.83 o 
  -4   5   6       98.25       64.03      7.70 o 
  -3   5   6      928.71     1012.86     14.91 o 
  -2   5   6       34.05       19.69      7.68 o 
  -1   5   6      627.42      592.34     11.93 o 
   0   5   6      898.57     1014.91     14.57 o 
  -5   6   6       49.77       36.49      8.82 o 
  -4   6   6        3.12        6.09      8.63 o 
  -3   6   6      726.80      738.72     23.97 o 
  -2   6   6       35.86       29.14      8.58 o 
  -1   6   6       84.89       61.08      9.08 o 
   0   1   7       30.71       27.78      7.97 o 
  -1   2   7      128.69      113.87      8.64 o 
   0   2   7        0.97        1.83      7.68 o 
  -2   3   7      609.99      601.30     11.66 o 
  -1   3   7     1187.56     1323.67     18.25 o 
   0   3   7       49.07       44.62      8.48 o 
  -3   4   7       41.85       45.58      8.58 o 
  -2   4   7        3.13       -0.37      8.60 o 
  -1   4   7      555.49      539.92     12.17 o 
                                                 
