#------------------------------------------------------------------------------
#$Date: 2016-04-02 22:14:00 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180834 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/65/2016558.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2016558_Fobs
loop_
_publ_author_name
'Gagor, A.'
'Pietraszko, A.'
'Panko, V. V.'
_publ_section_title
;
 Hexacopper(I) phosphorus(V) bromide penta(selenide/sulfide),
 Cu~6~P(Se~0.7~S~0.3~)~5~Br
;
_journal_coeditor_code           IZ3043
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i33
_journal_page_last               i34
_journal_volume                  64
_journal_year                    2008
_space_group_IT_number           216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   9.9821
_cell_length_b                   9.9821
_cell_length_c                   9.9821
_cod_data_source_file            iz3043Isup2.hkl
_cod_data_source_block           I
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, z+1/2'
'-y, -x+1/2, z+1/2'
'y, -x+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'z, y+1/2, x+1/2'
'z, -y+1/2, -x+1/2'
'-z, y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, -x, -z+1/2'
'-y+1/2, x, -z+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'z+1/2, y, x+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, y, -x+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, -x+1/2, -z'
'-y+1/2, x+1/2, -z'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'z+1/2, y+1/2, x'
'z+1/2, -y+1/2, -x'
'-z+1/2, y+1/2, -x'
'-z+1/2, -y+1/2, x'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_calc
_refln_F_meas
_refln_F_sigma
_refln_observed_status
0 0 2 41.0329 42.8839 -1.8509 o
-2 2 2 276.3483 276.9312 -0.5828 o
0 2 2 60.8252 59.152 1.6731 o
2 2 2 282.5489 279.7858 2.7631 o
-1 1 3 118.8255 122.3861 -3.5606 o
1 1 3 124.5528 126.4889 -1.9361 o
-3 3 3 212.2244 212.4856 -0.2612 o
-1 3 3 48.1082 47.3855 0.7227 o
1 3 3 52.4042 50.9526 1.4516 o
3 3 3 212.9533 210.0536 2.8997 o
0 0 4 93.0688 102.341 -9.2722 o
-2 2 4 113.236 112.0394 1.1967 o
0 2 4 43.9625 44.9808 -1.0183 o
2 2 4 112.9159 112.1914 0.7245 o
-4 4 4 50.7198 54.72 -4.0001 o
-2 4 4 25.314 24.8933 0.4207 o
0 4 4 303.6203 308.2502 -4.6299 o
2 4 4 24.4745 23.9446 0.5299 o
4 4 4 51.0833 54.8192 -3.736 o
-1 1 5 191.8062 195.0741 -3.268 o
1 1 5 189.8104 192.468 -2.6576 o
-3 3 5 98.4165 99.753 -1.3366 o
-1 3 5 60.4401 62.1182 -1.6782 o
1 3 5 62.8021 64.2911 -1.489 o
3 3 5 94.597 95.4582 -0.8612 o
-5 5 5 154.5529 152.9218 1.6311 o
-3 5 5 97.2759 96.5009 0.775 o
-1 5 5 27.8065 27.0834 0.7231 o
1 5 5 25.7895 26.0809 -0.2914 o
3 5 5 102.9082 100.6343 2.2739 o
5 5 5 152.8529 150.7578 2.095 o
0 0 6 81.6303 81.6661 -0.0359 o
-2 2 6 132.1049 131.0592 1.0457 o
0 2 6 78.981 78.1915 0.7895 o
2 2 6 130.1699 128.2549 1.915 o
-4 4 6 11.5585 9.8468 1.7117 o
-2 4 6 48.7442 51.0676 -2.3234 o
0 4 6 8.5557 8.4514 0.1043 o
2 4 6 50.6478 52.0452 -1.3974 o
4 4 6 11.7686 10.4837 1.2849 o
-6 6 6 94.5817 93.9227 0.659 o
-4 6 6 70.5287 69.7499 0.7788 o
-2 6 6 133.4721 130.3972 3.0749 o
0 6 6 112.6313 112.7018 -0.0705 o
2 6 6 138.6553 132.5229 6.1324 o
4 6 6 71.3576 70.0881 1.2695 o
6 6 6 89.1504 91.6729 -2.5225 o
-1 1 7 59.2638 60.5526 -1.2888 o
1 1 7 57.1183 57.4847 -0.3664 o
-3 3 7 44.9066 46.5128 -1.6062 o
-1 3 7 74.9266 76.6974 -1.7707 o
1 3 7 74.4721 75.206 -0.7339 o
3 3 7 43.3935 42.6995 0.6941 o
-5 5 7 24.0229 23.046 0.9769 o
-3 5 7 46.5382 46.7873 -0.2491 o
-1 5 7 79.3032 80.7116 -1.4084 o
1 5 7 82.3408 83.2887 -0.9479 o
3 5 7 47.9698 48.1534 -0.1836 o
5 5 7 24.2363 23.4289 0.8074 o
-7 7 7 43.5086 43.8841 -0.3755 o
-5 7 7 47.8853 45.8389 2.0463 o
-3 7 7 56.6463 58.4247 -1.7784 o
-1 7 7 16.1431 16.4982 -0.3551 o
1 7 7 17.2656 18.1454 -0.8799 o
3 7 7 58.1541 58.3776 -0.2234 o
5 7 7 44.7828 44.3961 0.3867 o
7 7 7 41.1327 41.0339 0.0988 o
0 0 8 204.0066 202.1392 1.8674 o
-2 2 8 79.5443 83.9857 -4.4414 o
0 2 8 8.5381 7.5102 1.028 o
2 2 8 82.8221 83.524 -0.7019 o
-4 4 8 183.0653 179.38 3.6853 o
-2 4 8 28.0678 28.7477 -0.6799 o
0 4 8 20.6712 19.7096 0.9616 o
2 4 8 28.146 28.4413 -0.2952 o
4 4 8 184.4055 179.0539 5.3517 o
-6 6 8 24.6353 24.9706 -0.3353 o
-4 6 8 11.6017 13.4387 -1.837 o
-2 6 8 36.5732 37.1186 -0.5453 o
0 6 8 8.1056 9.2039 -1.0984 o
2 6 8 36.3896 36.8352 -0.4456 o
4 6 8 10.9499 12.2216 -1.2718 o
6 6 8 25.028 25.0227 0.0052 o
-8 8 8 98.2334 96.1744 2.059 o
-6 8 8 8.1363 8.3823 -0.2459 o
-4 8 8 12.5539 14.1565 -1.6026 o
-2 8 8 33.0015 33.8572 -0.8557 o
0 8 8 129.7856 125.2134 4.5722 o
2 8 8 33.0348 33.7556 -0.7208 o
4 8 8 12.2923 14.4099 -2.1176 o
6 8 8 7.328 8.8813 -1.5533 o
8 8 8 97.2456 95.97 1.2756 o
-1 1 9 39.5651 41.4382 -1.8731 o
1 1 9 37.276 38.5596 -1.2836 o
-3 3 9 5.9498 3.8245 2.1253 o
-1 3 9 90.1626 89.6081 0.5545 o
1 3 9 94.4023 92.6057 1.7967 o
3 3 9 6.7602 7.0229 -0.2627 o
-5 5 9 22.786 23.5898 -0.8039 o
-3 5 9 24.1826 22.9678 1.2148 o
-1 5 9 72.9349 73.02 -0.0851 o
1 5 9 72.2613 70.2576 2.0038 o
3 5 9 24.5071 23.5734 0.9338 o
5 5 9 19.0866 20.7499 -1.6633 o
-7 7 9 22.5854 23.886 -1.3006 o
-5 7 9 50.0789 48.324 1.7549 o
-3 7 9 52.4176 51.2945 1.123 o
-1 7 9 34.8827 34.1544 0.7283 o
1 7 9 33.826 33.4815 0.3445 o
3 7 9 51.1908 49.3092 1.8816 o
5 7 9 52.7153 51.0726 1.6427 o
7 7 9 23.9979 25.0531 -1.0552 o
-7 9 9 15.0698 13.2723 1.7976 o
-5 9 9 51.0235 47.5931 3.4304 o
-3 9 9 51.7436 51.318 0.4256 o
-1 9 9 7.733 7.9676 -0.2346 o
1 9 9 9 9.0952 -0.0952 o
3 9 9 50.1358 52.8496 -2.7138 o
5 9 9 49.226 45.4136 3.8124 o
7 9 9 13.8347 13.0322 0.8025 o
0 0 10 14.384 14.7402 -0.3562 o
-2 2 10 95.0158 95.0729 -0.0572 o
0 2 10 50.6912 51.02 -0.3288 o
2 2 10 99.289 96.8122 2.4767 o
-4 4 10 14.0214 13.0892 0.9322 o
-2 4 10 47.6267 46.8057 0.821 o
0 4 10 7.0356 6.0512 0.9844 o
2 4 10 48.6991 47.1254 1.5736 o
4 4 10 16.8908 14.2031 2.6878 o
-6 6 10 72.499 70.1619 2.337 o
-4 6 10 36.5882 36.5984 -0.0102 o
-2 6 10 70.6392 70.4254 0.2139 o
0 6 10 58.2529 57.1671 1.0858 o
2 6 10 71.4906 68.8308 2.6598 o
4 6 10 38.1707 36.6466 1.5241 o
6 6 10 75.6261 71.693 3.9331 o
-6 8 10 27.0703 24.7244 2.3459 o
-2 8 10 26.4273 27.7609 -1.3337 o
0 8 10 6.0415 3.9848 2.0568 o
2 8 10 27.45 27.8458 -0.3958 o
6 8 10 25.4755 24.7928 0.6826 o
8 8 10 8.9833 9.6208 -0.6375 o
-8 10 10 11.6319 11.7137 -0.0819 o
-6 10 10 36.4321 38.3511 -1.9189 o
-4 10 10 32.4592 31.6421 0.8171 o
-2 10 10 48.7227 47.0864 1.6362 o
0 10 10 32.3002 30.7692 1.5309 o
2 10 10 49.8708 48.4484 1.4224 o
4 10 10 32.4761 31.5938 0.8823 o
6 10 10 33.6036 36.9658 -3.3623 o
8 10 10 13.6382 11.6749 1.9632 o
-1 1 11 49.9089 50.9845 -1.0756 o
1 1 11 52.6146 51.4603 1.1543 o
-1 3 11 35.8399 35.1079 0.732 o
1 3 11 37.0122 37.1376 -0.1254 o
3 3 11 29.9383 30.7416 -0.8034 o
-5 5 11 43.8212 43.9045 -0.0832 o
-3 5 11 38.8137 39.5752 -0.7615 o
-1 5 11 19.4396 19.5881 -0.1484 o
1 5 11 18.6279 17.9758 0.6521 o
3 5 11 38.2021 37.447 0.7551 o
5 5 11 46.2234 45.1243 1.0991 o
-7 7 11 17.3839 18.8312 -1.4473 o
-5 7 11 19.1076 21.1983 -2.0907 o
-3 7 11 22.2643 21.8559 0.4085 o
-1 7 11 41.5824 40.7657 0.8168 o
1 7 11 39.8234 39.4347 0.3886 o
3 7 11 20.7099 19.9916 0.7183 o
5 7 11 21.2321 23.0441 -1.812 o
7 7 11 18.8468 19.2942 -0.4474 o
-7 9 11 19.7231 20.2521 -0.529 o
-5 9 11 21.8746 22.0448 -0.1701 o
-3 9 11 24.6333 26.5327 -1.8994 o
-1 9 11 32.9985 32.3192 0.6793 o
1 9 11 35.6329 34.5702 1.0626 o
3 9 11 24.6211 27.3717 -2.7506 o
5 9 11 21.7555 21.1069 0.6485 o
7 9 11 18.1576 18.8012 -0.6435 o
-5 11 11 25.7158 25.0837 0.632 o
-3 11 11 15.8682 16.6157 -0.7475 o
3 11 11 18.5688 17.6554 0.9134 o
5 11 11 22.5677 24.2915 -1.7238 o
0 0 12 15.4726 15.7518 -0.2792 o
-2 2 12 24.8375 26.0568 -1.2193 o
0 2 12 15.9342 16.1165 -0.1823 o
2 2 12 24.3742 25.8949 -1.5208 o
-4 4 12 27.2378 28.5805 -1.3426 o
-2 4 12 14.1174 14.2088 -0.0914 o
0 4 12 105.2112 101.9711 3.2401 o
2 4 12 13.0843 13.4529 -0.3685 o
4 4 12 28.6426 28.8272 -0.1846 o
-6 6 12 22.5056 23.6901 -1.1845 o
-4 6 12 12.4218 13.2435 -0.8217 o
-2 6 12 21.0927 23.5519 -2.4593 o
0 6 12 16.5831 17.5469 -0.9638 o
2 6 12 23.9604 23.4864 0.474 o
4 6 12 12.6807 12.915 -0.2343 o
6 6 12 23.2314 23.7052 -0.4737 o
-6 8 12 10.5119 10.258 0.2539 o
-4 8 12 66.7832 64.0657 2.7175 o
-2 8 12 13.7949 13.5233 0.2716 o
0 8 12 24.3906 24.5318 -0.1412 o
2 8 12 14.3666 14.0947 0.2719 o
4 8 12 66.0401 64.0124 2.0277 o
6 8 12 9.6954 9.7819 -0.0866 o
-2 10 12 13.4648 13.5626 -0.0978 o
2 10 12 12.5778 13.5837 -1.0059 o
4 10 12 8.8034 6.6389 2.1645 o
-1 1 13 53.0443 52.041 1.0033 o
1 1 13 49.7906 49.5128 0.2778 o
-3 3 13 45.1132 43.7561 1.3571 o
-1 3 13 16.9941 16.7452 0.2489 o
1 3 13 16.2942 16.5321 -0.238 o
3 3 13 42.0048 41.9151 0.0896 o
-5 5 13 30.7181 29.8645 0.8536 o
-3 5 13 35.2732 35.5089 -0.2357 o
-1 5 13 14.8324 15.4108 -0.5785 o
1 5 13 15.4078 15.395 0.0128 o
3 5 13 38.8433 37.393 1.4503 o
5 5 13 30.2374 27.8941 2.3433 o
-7 7 13 26.3173 26.7795 -0.4622 o
-5 7 13 17.0529 17.2692 -0.2163 o
-3 7 13 16.2204 17.2733 -1.0529 o
-1 7 13 24.5642 25.2307 -0.6665 o
1 7 13 27.8316 26.8911 0.9405 o
3 7 13 18.0278 18.3496 -0.3219 o
5 7 13 15.1921 16.8487 -1.6566 o
7 7 13 24.7548 25.1182 -0.3634 o
-3 9 13 11.4193 10.1494 1.2699 o
-1 9 13 24.0832 24.852 -0.7688 o
1 9 13 22.1585 23.3365 -1.178 o
3 9 13 10.4976 9.1712 1.3265 o
-2 2 14 49.1589 48.0105 1.1484 o
0 2 14 28.1887 28.5446 -0.3559 o
2 2 14 47.1148 46.5918 0.523 o
-2 4 14 27.9553 27.2563 0.6991 o
2 4 14 26.8608 27.2714 -0.4107 o
-4 6 14 22.5278 21.8274 0.7004 o
-2 6 14 44.8687 44.4001 0.4686 o
0 6 14 13.5683 13.9639 -0.3956 o
2 6 14 46.5586 45.6031 0.9555 o
4 6 14 22.9063 21.8554 1.0509 o
-2 8 14 19.718 20.1355 -0.4175 o
2 8 14 19.5346 20.1503 -0.6157 o
-1 1 15 23.013 23.0809 -0.0678 o
1 1 15 20.8231 21.7136 -0.8906 o
-3 3 15 16.3829 16.1784 0.2045 o
-1 3 15 22.7002 22.676 0.0242 o
1 3 15 19.5934 21.5877 -1.9944 o
3 3 15 13.6894 14.7512 -1.0618 o
-3 5 15 14.802 15.2024 -0.4004 o
-1 5 15 21.1376 22.3643 -1.2266 o
1 5 15 24.1682 23.9954 0.1728 o
3 5 15 16.1524 16.3354 -0.183 o
0 0 16 54.5151 53.8046 0.7105 o
0 2 16 12.7945 12.0276 0.7669 o