#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/81/9008126.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_9008126
loop_
_publ_author_name
'Marumo, F.'
_publ_section_title
;
 The crystal structure of nowackiite, Cu6Zn3As4S12
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              352
_journal_page_last               368
_journal_paper_doi               10.1524/zkri.1967.124.4-5.352
_journal_volume                  124
_journal_year                    1967
_chemical_compound_source        'Lengenbach, Binnatal, Switzerland'
_chemical_formula_sum            'As4 Cu6 S12 Zn3'
_chemical_name_mineral           Nowackiite
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   13.440
_cell_length_b                   13.440
_cell_length_c                   9.17
_cell_formula_units_Z            3
_cell_volume                     1434.493
_database_code_amcsd             0010640
_exptl_crystal_density_diffrn    4.382
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        '(Cu6 Zn3) As4 S12'
_cod_database_code               9008126
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+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
Cu 0.07410 0.29320 0.99870 0.66670 0.01127
Zn1 0.07410 0.29320 0.99870 0.33330 0.01127
Cu2 0.30880 0.22750 0.99200 0.66670 0.00912
Zn2 0.30880 0.22750 0.99200 0.33330 0.00912
Cu3 0.38950 0.55390 0.00880 0.66670 0.01836
Zn3 0.38950 0.55390 0.00880 0.33330 0.01836
As1 0.55330 0.16800 0.00710 1.00000 0.01064
As2 0.00000 0.00000 0.98080 1.00000 0.00659
S1 0.36950 0.10260 0.07920 1.00000 0.01153
S2 0.43800 0.41500 0.07080 1.00000 0.01178
S3 0.12510 0.16460 0.09090 1.00000 0.01368
S4 0.20360 0.47500 0.09610 1.00000 0.01026
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010640
