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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/15/9011517.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_9011517
loop_
_publ_author_name
'Krivovichev, S. V.'
'Filatov, S. K.'
'Semenova, T. F.'
'Rozhdestvenskaya, I. V.'
_publ_section_title
;
 Crystal chemistry of inorganic compounds based on chains of oxocentered
 tetrahedra I. Crystal structure of chloromenite, Cu₉O₂(SeO₃)₄Cl₆
;
_journal_issue                   12
_journal_name_full               'Zeitschrift f"ur Kristallographie'
_journal_page_first              645
_journal_page_last               649
_journal_paper_doi               10.1524/zkri.1998.213.12.645
_journal_volume                  213
_journal_year                    1998
_chemical_compound_source        'Tolbachik volcano, Kamchatka, Russia'
_chemical_formula_sum            'Cl6 Cu9 O14 Se4'
_chemical_name_mineral           Chloromenite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.05
_cell_angle_gamma                90
_cell_length_a                   14.170
_cell_length_b                   6.262
_cell_length_c                   12.999
_cell_formula_units_Z            2
_cell_volume                     1061.348
_database_code_amcsd             0011081
_exptl_crystal_density_diffrn    4.144
_cod_original_formula_sum        'Cu9 Se4 O14 Cl6'
_cod_database_code               9011517
loop_
_space_group_symop_operation_xyz
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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu1 0.50000 0.00000 0.00000 0.01920
Cu2 0.37920 0.00000 0.16330 0.01520
Cu3 0.28350 0.00000 0.55260 0.02140
Cu4 0.11860 0.00000 0.02590 0.02570
Cu5 0.25000 -0.25000 0.25000 0.01490
Se1 0.25160 0.00000 0.88863 0.01620
Se2 0.03842 0.00000 0.23727 0.01240
O1 0.23810 0.00000 0.16010 0.01300
O2 0.37610 -0.29670 0.21700 0.02100
O3 0.31150 -0.30700 0.57130 0.02600
O4 0.36640 0.00000 0.00140 0.02500
O5 0.01500 0.00000 0.09800 0.02200
Cl1 0.36880 0.00000 0.43630 0.02440
Cl2 0.44600 0.00000 0.80680 0.02660
Cl3 0.14840 0.00000 0.59680 0.04310
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011081
