#------------------------------------------------------------------------------
#$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/77/9017700.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_9017700
loop_
_publ_author_name
'Pekov, I. V.'
'Zubkova, N. V.'
'Belakovskiy, D. I.'
'Yapaskurt, V. O.'
'Vigasina, M. F.'
'Lykova, I. S.'
'Sidorov, E. G.'
'Pushcharovsky, D. Y.'
_publ_section_title
;
 Chrysothallite K6Cu6Tl3+Cl17(OH)4*H2O, a new mineral species from
 the Tolbachik volcano, Kamchatka, Russia
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              365
_journal_page_last               376
_journal_volume                  79
_journal_year                    2015
_chemical_compound_source        'Tolbachik volcano, Kamchatka, Russia'
_chemical_formula_sum            'Cl33.8 Cu11.376 H11.6 K12 O10 Tl1.884 Zn0.624'
_chemical_name_mineral           Chrysothallite
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.3689
_cell_length_b                   11.3689
_cell_length_c                   26.207
_cell_volume                     3387.304
_database_code_amcsd             0020698
_exptl_crystal_density_diffrn    2.930
_cod_data_source_file            inputs/fixed/downloads/18/18607.cif
_cod_data_source_block           18607
_cod_original_formula_sum
'K12 (Cu11.376 Zn.624) Tl1.884 Cl33.8 O10 H11.6'
_cod_database_code               9017700
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,-x,z
1/2-y,1/2-x,1/2+z
y,x,-z
1/2+y,1/2+x,1/2-z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
y,x,z
1/2+y,1/2+x,1/2+z
-y,-x,-z
1/2-y,1/2-x,1/2-z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
1/2-x,1/2-y,1/2-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
K1 0.21040 0.21040 0.59487 1.00000 0.03890
K2 0.00000 0.00000 0.72070 1.00000 0.02260
K3 0.00000 0.50000 0.50000 1.00000 0.06900
Cu1 0.00000 0.50000 0.65620 0.94800 0.01700
Zn1 0.00000 0.50000 0.65620 0.05200 0.01700
Cu2 0.14638 0.64638 0.75000 0.94800 0.01660
Zn2 0.14638 0.64638 0.75000 0.05200 0.01660
Tl1 0.00000 0.00000 0.50000 0.88400 0.01940
Cl1 0.22980 0.00000 0.50000 0.95000 0.04000
Cl2 0.00000 0.00000 0.59410 1.00000 0.03300
Cl3 0.14940 0.50000 0.59848 1.00000 0.03220
Cl4 0.00000 0.25890 0.67703 1.00000 0.02310
Cl5 0.32190 0.32190 0.70693 1.00000 0.01900
Tl2 0.45600 0.45600 0.53020 0.12500 0.06200
Cl6a 0.37500 8.37500 8.50000 0.50000 0.09900
Cl6b 0.31350 0.31350 0.50000 0.50000 0.08400
O 0.00000 0.37690 0.78890 1.00000 0.01100
H 0.00000 0.31300 0.80900 0.95000 0.01300
Wat 0.50000 0.50000 0.61580 1.00000 0.06600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020698