#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/23/9012352.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_9012352
loop_
_publ_author_name
'Kahlenberg, V.'
_publ_section_title
;
 On the crystal structure of K2Cu5Cl8(OH)4*2H2O
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first              900
_journal_page_last               903
_journal_paper_doi               10.1002/zaac.200400029
_journal_volume                  630
_journal_year                    2004
_chemical_formula_structural     K2Cu5Cl8(OH)4*2H2O
_chemical_formula_sum            'Cl8 Cu5 H8 K2 O6'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.09
_cell_angle_gamma                90
_cell_length_a                   11.6424
_cell_length_b                   6.5639
_cell_length_c                   11.7710
_cell_formula_units_Z            2
_cell_volume                     899.372
_database_code_amcsd             0015820
_exptl_crystal_density_diffrn    2.894
_cod_original_formula_sum        'K2 Cu5 Cl8 O6 H8'
_cod_database_code               9012352
_amcsd_formula_title             K2Cu5Cl8(OH)4*2H2O
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
K 0.91750 0.09250 0.67800 0.04600
Cu1 0.50000 0.50000 0.00000 0.02200
Cu2 0.71640 0.50068 0.80284 0.02500
Cu3 0.48728 0.33757 0.74103 0.02000
Cl1 0.36133 0.59050 0.86404 0.02400
Cl2 0.37443 0.34820 0.57880 0.02700
Cl3 0.85250 0.36330 0.91280 0.04000
Cl4 0.83680 0.61360 0.67270 0.04300
O1 0.58210 0.58150 0.70560 0.02000
O2 0.58600 0.35630 0.88260 0.02100
O3 0.92700 0.88220 0.90460 0.06300
H1 0.62000 0.60400 0.64300 0.05000
H2 0.62100 0.25700 0.90300 0.05000
H3a 0.88500 0.86000 0.96500 0.05000
H3b 0.96000 0.99300 0.90700 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015820
