COL  ICSD Collection Code 2649
 DATE Recorded Jan 1, 1980; updated Jun 29, 1998
 NAME Copper iron sulfide (9/9/16)
 MINR Mooihoekite - synthetic
 MINR Chalcopyrite group
 FORM Cu9 Fe9 S16
      = Cu9 Fe9 S16
 TITL The crystal structure of synthetic mooihoekite, Cu9 Fe9 S16
 REF  Acta Crystallographica B (24,1968-38,1982)
      ACBCA 29 (1973) 2365-2372
 AUT  Hall S R, RowlandÿJÿF
 CELL a=10.585 b=10.585 c=5.383 à=90.0 á=90.0 ç=90.0
      V=603.1 D=4.36 Z=1
 SGR  P -4 2 m      (111) - tetragonal
 CLAS -42m  (Hermann-Mauguin) - D2d (Schoenflies)
 PRS  tP34
 ANX  N9O9P16
 PARM Atom__No OxStat  Wyck ---X--- ---Y--- ---Z---  -SOF-
      Cu     1  0.000    4n  0.2507  0.2507  0.4881
      Fe     1  0.000    4l  0.2423  1/2     0.
      Cu     2  0.000    4i  0.2583  0.      0.
      Fe     2  0.000    2f  1/2     0.      1/2
      Fe     3  0.000    1c  0.      0.      1/2
      Cu     3  0.000    1b  1/2     1/2     1/2
      Fe     4  0.000    1a  0.      0.      0.
      Fe     5  0.000    1d  1/2     1/2     0.
      S      1  0.000    8o  0.1236  0.3772  0.2566
      S      2  0.000    4n  0.1237  0.1237  0.7497
      S      3  0.000    4n  0.3733  0.3733  0.7645
 WYCK o n3 l i f d c b a
ÿ
 TF   Atom   U(1,1)  U(2,2)  U(3,3)  U(1,2)  U(1,3)  U(2,3)
      Cu 1    0.0210  0.0210  0.0190  0.0020  0.0020  0.0020
      Fe 1    0.0130  0.0130  0.0120  0.0000  0.0000  0.0060
      Cu 2    0.0130  0.0180  0.0190  0.0000  0.0000  0.0030
      Fe 2    0.0130  0.0100  0.0110  0.0000  0.0000  0.0000
      Fe 3    0.0150  0.0150  0.0110  0.0000  0.0000  0.0000
      Cu 3    0.0190  0.0190  0.0150  0.0000  0.0000  0.0000
      Fe 4    0.0030  0.0030  0.0080  0.0000  0.0000  0.0000
      Fe 5    0.0170  0.0170  0.0110  0.0000  0.0000  0.0000
      S  1    0.0100  0.0160  0.0120 -0.0020  0.0000 -0.0020
      S  2    0.0110  0.0110  0.0110  0.0010 -0.0010 -0.0010
      S  3    0.0120  0.0120  0.0140 -0.0020  0.0000  0.0000
 REM  M PDF 25-286
 RVAL 0.047
 TEST Calculated density unusual but tolerable. (Code 23)