#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008288.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9008288
loop_
_publ_author_name
'Evans, H. T.'
_publ_section_title
;
 The crystal structures of low chalocite and djurleite
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              299
_journal_page_last               320
_journal_volume                  150
_journal_year                    1979
_chemical_compound_source
'Ozark Lead Co. mine at Sweetwater, Missouri, USA'
_chemical_formula_sum            'Cu31 S16'
_chemical_name_mineral           Djurleite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.13
_cell_angle_gamma                90
_cell_length_a                   26.897
_cell_length_b                   15.745
_cell_length_c                   13.565
_cell_formula_units_Z            8
_cell_volume                     5744.671
_database_code_amcsd             0010818
_exptl_crystal_density_diffrn    5.742
_cod_database_code               9008288
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 0.05890 0.49920 0.00200
Cu2 0.06300 0.75520 0.00600
Cu3 0.06590 0.12860 0.24660
Cu4 0.06590 0.98990 0.49440
Cu5 0.05580 0.24250 0.49990
Cu6 0.06430 0.50850 0.49520
Cu7 0.06740 0.11260 0.75930
Cu8 0.06160 0.35980 0.74330
Cu9 0.06830 0.61550 0.75420
Cu10 0.18840 0.99950 0.99790
Cu11 0.19310 0.25350 0.99360
Cu12 0.18060 0.74590 0.98920
Cu13 0.18870 0.12550 0.23890
Cu14 0.19460 0.62140 0.24950
Cu15 0.19010 0.87060 0.24230
Cu16 0.18110 0.99870 0.48340
Cu17 0.19430 0.75030 0.49520
Cu18 0.18110 0.13360 0.75490
Cu19 0.18880 0.38520 0.74150
Cu20 0.19280 0.87750 0.73890
Cu21 0.01630 0.15310 0.06630
Cu22 0.01710 0.39050 0.13710
Cu23 0.01830 0.63440 0.12370
Cu24 0.01490 0.87610 0.12420
Cu25 0.01440 0.28960 0.30640
Cu26 0.01590 0.46450 0.31910
Cu27 0.01740 0.73910 0.33350
Cu28 0.01420 0.10450 0.59310
Cu29 0.01050 0.38830 0.56200
Cu30 0.01710 0.85990 0.63320
Cu31 0.01480 0.96680 0.81340
Cu32 0.10820 0.08240 0.07170
Cu33 0.10730 0.34260 0.06300
Cu34 0.10350 0.91100 0.05070
Cu35 0.10770 0.53460 0.31230
Cu36 0.11250 0.76670 0.32680
Cu37 0.10870 0.95730 0.31590
Cu38 0.10770 0.65890 0.56110
Cu39 0.10760 0.83300 0.55800
Cu40 0.10460 0.00740 0.88740
Cu41 0.10740 0.25010 0.87720
Cu42 0.11290 0.47170 0.83400
Cu43 0.10950 0.77480 0.81620
Cu44 0.13900 0.49940 0.12780
Cu45 0.13740 0.73220 0.14830
Cu46 0.13900 0.17000 0.42200
Cu47 0.13980 0.36650 0.42110
Cu48 0.14070 0.00560 0.65810
Cu49 0.14550 0.25510 0.61010
Cu50 0.14450 0.50310 0.61630
Cu51 0.14280 0.59760 0.93030
Cu52 0.22410 0.28840 0.18610
Cu53 0.22980 0.46220 0.19870
Cu54 0.23440 0.13810 0.42370
Cu55 0.23420 0.39100 0.40780
Cu56 0.23110 0.58840 0.43660
Cu57 0.23400 0.54090 0.69250
Cu58 0.23220 0.71430 0.68140
Cu59 0.23060 0.40860 0.93660
Cu60 0.23670 0.63450 0.87590
Cu61 0.23560 0.85340 0.91220
Cu62 0.12770 0.26150 0.24460
S1 0.06460 0.99110 0.17430
S2 0.05700 0.25670 0.16340
S3 0.05870 0.51270 0.17460
S4 0.05630 0.75560 0.17470
S5 0.06210 0.11670 0.41390
S6 0.05690 0.37290 0.41920
S7 0.06980 0.63260 0.41140
S8 0.06690 0.86370 0.41460
S9 0.05690 0.99320 0.66260
S10 0.06610 0.23560 0.66660
S11 0.06450 0.49040 0.66660
S12 0.06830 0.74770 0.67180
S13 0.06500 0.13140 0.92760
S14 0.06340 0.37460 0.91490
S15 0.06170 0.62970 0.92360
S16 0.06600 0.87530 0.90310
S17 0.18860 0.12910 0.07410
S18 0.18720 0.38340 0.07900
S19 0.18340 0.62330 0.08010
S20 0.18380 0.87000 0.07480
S21 0.18890 0.00440 0.32070
S22 0.19280 0.25700 0.34140
S23 0.18710 0.49510 0.33740
S24 0.19500 0.74730 0.32900
S25 0.18270 0.12390 0.57680
S26 0.18220 0.37800 0.57180
S27 0.19000 0.62160 0.58000
S28 0.18750 0.87780 0.57550
S29 0.18510 0.99890 0.82560
S30 0.18820 0.26030 0.82710
S31 0.19340 0.50800 0.83700
S32 0.19150 0.75280 0.82460
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010818
