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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009829.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_9009829
loop_
_publ_author_name
'Pertlik, F.'
'Zemann, J.'
_publ_section_title
;
 The crystal structure of nabokoite, Cu7TeO4(SO4)5*KCl:
 The first example of a Te(IV)O4 pyramid with exactly tetragonal symmetry
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              291
_journal_page_last               298
_journal_paper_doi               10.1007/BF01167095
_journal_volume                  38
_journal_year                    1988
_chemical_compound_source        'Mount Tolbachik, Kamchatka, USSR'
_chemical_formula_sum            'Cl Cu7 K O24 S5 Te'
_chemical_name_mineral           Nabokoite
_space_group_IT_number           130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.833
_cell_length_b                   9.833
_cell_length_c                   20.5910
_cell_volume                     1990.900
_database_code_amcsd             0014618
_exptl_crystal_density_diffrn    3.974
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        'Cu7 Te S5 O24 K Cl'
_cod_database_code               9009829
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,1/2+z
1/2+y,1/2+x,1/2-z
1/2+y,-x,-z
1/2-y,x,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
y,x,1/2+z
-y,-x,1/2-z
-y,1/2+x,-z
y,1/2-x,z
1/2-x,y,1/2+z
1/2+x,-y,1/2-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.01370 0.00840 0.01500 0.00070 0.00310 -0.00300
Cu2 0.00770 0.00770 0.03590 0.00000 0.00000 0.00000
Cu3 0.01480 0.01280 0.00940 -0.00580 0.00260 -0.00090
Te1 0.01650 0.01650 0.03730 0.00000 0.00000 0.00000
S1 0.01150 0.01010 0.01330 0.00120 0.00160 -0.00060
S2 0.01320 0.01320 0.00050 0.00000 0.00000 0.00000
O1 0.00920 0.01700 0.02280 -0.00420 -0.00120 -0.00870
O2 0.01560 0.01150 0.01740 0.00090 0.00380 -0.00230
O3 0.01740 0.01280 0.01030 0.00050 0.00860 0.00280
O4 0.01150 0.02240 0.01300 0.00190 -0.00180 -0.00120
O5 0.01830 0.01700 0.01340 0.00100 -0.00900 0.00760
O6 0.00950 0.00830 0.01110 -0.00290 -0.00070 -0.00050
K 0.09230 0.09230 0.01270 -0.08020 0.00000 0.00000
Cl 0.02330 0.02330 0.00840 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 0.48570 0.27380 0.89520
Cu2 0.25000 0.25000 0.69850
Cu3 0.00000 0.00000 0.00000
Te1 0.25000 0.25000 0.99600
S1 0.56810 0.99370 0.85250
S2 0.75000 0.25000 0.00000
O1 0.42550 0.95440 0.83810
O2 0.66240 0.92970 0.80890
O3 0.58440 0.14210 0.84370
O4 0.60240 0.95600 0.92020
O5 0.65450 0.32940 0.96010
O6 0.36550 0.39120 0.94990
K 0.75000 0.25000 0.75000
Cl 0.25000 0.25000 0.82250