#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004703.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_9004703
loop_
_publ_author_name
'Burns, P. C.'
'Krivovichev, S. V.'
'Filatov, S. K.'
_publ_section_title
;
 New Cu coordination polyhedra in the crystal structure of burnsite,
 KCdCu7O2(SeO3)2Cl9
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1587
_journal_page_last               1595
_journal_paper_doi               10.2113/gscanmin.40.6.1587
_journal_volume                  40
_journal_year                    2002
_chemical_formula_sum            'Cd Cl9 Cu7 K O8 Se2'
_chemical_name_mineral           Burnsite
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   8.7805
_cell_length_b                   8.7805
_cell_length_c                   15.521
_cell_formula_units_Z            2
_cell_volume                     1036.308
_database_code_amcsd             0005796
_exptl_crystal_density_diffrn    3.850
_cod_original_formula_sum        'K Cd Cu7 Se2 O8 Cl9'
_cod_database_code               9004703
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,1/2-z
x-y,x,1/2+z
-y,-x,z
y,x,-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,1/2-z
-x,-y,1/2+z
x,x-y,z
-x,-x+y,-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x+y,y,z
x-y,-y,-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
K 0.00000 0.00000 0.25000 0.06090
Cd 0.00000 0.00000 0.00000 0.02050
Cu(1) -0.45264 -0.54736 0.09057 0.01570
Cu(2) 0.66667 0.33333 0.25000 0.01340
Se 0.33333 0.66667 0.09730 0.01310
O(1) 0.66667 0.33333 0.12670 0.01120
O(2) -0.56960 -0.13920 0.04470 0.02100
Cl(1) -0.13697 -0.27390 0.10178 0.04020
Cl(2) -0.49450 -0.50550 0.25000 0.03520
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005796
