#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017240.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_9017240
loop_
_publ_author_name
'Vergasova, L. P.'
'Semenova, T. F.'
'Krivovichev, S. V.'
'Filatov, S. K.'
'Zolotarev, A. A.'
'Ananiev, V. V.'
_publ_section_title
;
 Nicksobolevite, Cu7(SeO3)2O2Cl6, a new complex copper oxoselenite chloride
 from Tolbachik fumaroles, Kamchatka peninsula, Russia
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              439
_journal_page_last               449
_journal_volume                  26
_journal_year                    2014
_chemical_compound_source
'Tolbachik fumaroles, Kamchatka Peninsula, Russia'
_chemical_formula_sum            'Cl6 Cu7 O8 Se2'
_chemical_name_mineral           Nicksobolevite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.61
_cell_angle_gamma                90
_cell_length_a                   10.958
_cell_length_b                   14.483
_cell_length_c                   10.494
_cell_formula_units_Z            4
_cell_volume                     1526.037
_database_code_amcsd             0020512
_exptl_crystal_density_diffrn    4.106
_cod_data_source_file            inputs/fixed/downloads/08/08609.cif
_cod_data_source_block           08609
_cod_original_formula_sum        'Cu7 Se2 O8 Cl6'
_cod_database_code               9017240
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-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
_atom_site_U_iso_or_equiv
Cu1 -0.25759 0.12347 0.01685 0.02340
Cu2 -0.00011 0.21280 0.02022 0.02280
Cu3 -0.13451 0.32725 0.18225 0.02370
Cu4 -0.30072 0.30076 -0.12742 0.02690
Cu5 0.34638 0.06113 0.18196 0.02690
Cu6 0.50000 0.00000 0.00000 0.02280
Cu7 0.21372 0.06049 -0.14727 0.02620
Cu8 0.50000 0.00000 0.50000 0.02650
Se1 0.00121 0.12392 0.30468 0.02170
Se2 0.53306 -0.13180 0.26709 0.02100
O1 0.33190 -0.00050 0.01700 0.01890
O2 -0.17230 0.24160 0.03210 0.02090
O3 0.07320 0.15650 0.20080 0.02810
O4 -0.06880 0.22840 0.33230 0.02830
O5 -0.14210 0.07160 0.19650 0.02690
O6 0.59480 -0.08040 0.16150 0.02790
O7 0.45860 -0.03880 0.31090 0.02550
O8 0.39140 -0.18000 0.14970 0.03120
Cl1 0.21430 0.17899 0.01930 0.02750
Cl2 0.08660 0.37854 0.15030 0.02980
Cl3 0.38540 0.13208 0.38620 0.02970
Cl4 -0.43180 0.34184 -0.34260 0.03080
Cl5 -0.25360 0.43260 -0.00060 0.03080
Cl6 -0.11310 0.06916 -0.14990 0.02840
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020512
