#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/39/9013955.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_9013955
loop_
_publ_author_name
'Kolitsch, U.'
_publ_section_title
;
 The crystal structure and compositional range of mckinstryite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              73
_journal_page_last               84
_journal_paper_doi               10.1180/minmag.2010.074.1.73
_journal_volume                  74
_journal_year                    2010
_chemical_compound_source        'Clara Mine, Black Forest, Germany'
_chemical_formula_sum            'Ag4.925 Cu3.075 S4'
_chemical_name_mineral           Mckinstryite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.047
_cell_length_b                   7.805
_cell_length_c                   15.691
_cell_formula_units_Z            8
_cell_volume                     1720.312
_database_code_amcsd             0014598
_exptl_crystal_density_diffrn    6.602
_cod_database_code               9013955
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ag(1) 0.09176 0.54813 0.09008 1.00000 0.04316
Ag(2) 0.14746 0.04547 0.28118 1.00000 0.04047
Ag(3) 0.14968 0.04447 0.47155 0.92500 0.03882
Cu(7) 0.14968 0.04447 0.47155 0.07500 0.03882
Ag(4) 0.36551 0.05378 0.38286 1.00000 0.05449
Ag(5) 0.40752 0.03828 0.17491 1.00000 0.04716
Cu(1) 0.20523 0.25000 0.62233 1.00000 0.02783
Cu(2) 0.21109 0.25000 0.13139 1.00000 0.02890
Cu(3) 0.25446 0.25000 0.87318 1.00000 0.03110
Cu(4) 0.46383 0.25000 0.00358 1.00000 0.03040
Cu(5) 0.46884 0.25000 0.74449 1.00000 0.02609
Cu(6) 0.55523 0.25000 0.50127 1.00000 0.03300
S(1) 0.04573 0.25000 0.62453 1.00000 0.02060
S(2) 0.30802 0.25000 0.73871 1.00000 0.01990
S(3) 0.30710 0.25000 0.50522 1.00000 0.02860
S(4) 0.04782 0.25000 0.13756 1.00000 0.02230
S(5) 0.30319 0.25000 0.00898 1.00000 0.02180
S(6) 0.30764 0.25000 0.25144 1.00000 0.02690
S(7) 0.58011 0.25000 0.63763 1.00000 0.02190
S(8) 0.05990 0.25000 0.37751 1.00000 0.02610
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014598
