#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/15/9011532.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_9011532
loop_
_publ_author_name
'Fleck, M.'
'Kolitsch, U.'
_publ_section_title
;
 Natural and synthetic compounds with krohnkite-type chains. An update
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              553
_journal_page_last               567
_journal_paper_doi               10.1524/zkri.218.8.553.20689
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     K2Zn(Cr2O7)2*2H2O
_chemical_formula_sum            'Cr4 H4 K2 O16 Zn'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.97
_cell_angle_beta                 80.90
_cell_angle_gamma                64.57
_cell_formula_units_Z            1
_cell_length_a                   6.794
_cell_length_b                   7.735
_cell_length_c                   7.834
_cell_volume                     366.545
_database_code_amcsd             0011104
_exptl_crystal_density_diffrn    2.771
_cod_original_formula_sum        'K2 Zn Cr4 O16 H4'
_cod_database_code               9011532
_amcsd_formula_title             K2Zn(Cr2O7)2*2H2O
loop_
_space_group_symop_operation_xyz
x,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
_atom_site_type_symbol
_atom_site_attached_hydrogens
K 0.29183 0.26678 0.82451 0.03310 K 0
Zn 0.00000 0.00000 0.50000 0.01949 Zn 0
Cr1 0.72472 0.50340 0.66692 0.02046 Cr 0
Cr2 0.26030 0.79417 0.84482 0.02087 Cr 0
O1 0.84640 0.53870 0.81310 0.03660 O 0
O2 0.15460 0.71530 0.41140 0.04110 O 0
O3 0.71310 0.65440 0.51900 0.03490 O 0
O4 0.44730 0.55590 0.76410 0.02820 O 0
O5 0.03940 0.78230 0.93820 0.03790 O 0
O6 0.37070 0.86710 0.97620 0.03770 O 0
O7 0.20810 0.94040 0.68600 0.02790 O 0
Ow 0.24670 0.03930 0.33310 0.02630 O 0
H1 0.25800 0.13400 0.38200 0.04500 H 0
H2 0.16900 0.09000 0.25600 0.07600 H 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:44:04+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011104
