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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/66/9016629.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_9016629
loop_
_publ_author_name
'Semenova, T. F.'
'Rozhdestvenskaya, I. V.'
'Filatov, S. K.'
'Verasova, L. P.'
_publ_section_title
;
 Crystal structure of a new mineral ponomarevite, K4Cu4OCl10
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              427
_journal_page_last               430
_journal_volume                  304
_journal_year                    1989
_chemical_compound_source
'the main Tolbachik fissure eruption (1975-76), Kamchatka'
_chemical_formula_sum            'Cl10 Cu4 K4 O'
_chemical_name_mineral           Ponomarevite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.79
_cell_angle_gamma                90
_cell_length_a                   14.740
_cell_length_b                   14.900
_cell_length_c                   8.948
_cell_formula_units_Z            4
_cell_volume                     1900.102
_database_code_amcsd             0012479
_exptl_crystal_density_diffrn    2.730
_cod_original_formula_sum        'Cu4 K4 Cl10 O'
_cod_database_code               9016629
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cul 0.43862 0.29086 0.36773 2.16574
Cu2 0.40822 0.14100 0.11418 2.48237
K1 0.34083 0.12926 0.62424 3.54624
K2 0.13154 0.07278 0.14001 3.28027
Cl1 0.50000 0.41468 0.25000 3.47025
Cl2 0.05220 0.27569 0.08479 3.16629
Cl3 0.30406 0.20443 0.27378 3.48292
Cl4 0.29454 0.05970 -0.04216 3.26761
Cl5 0.37874 0.38144 0.51880 3.30560
Cl6 0.50000 0.01969 0.25000 4.38214
O 0.50000 0.21591 0.25000 1.95043
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012479
