#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016932.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_9016932
loop_
_publ_author_name
'Danisi, R. M.'
'Armbruster, T.'
'Lazic, B.'
'Vulic, P.'
'Kaindl, R.'
'Dimitrijevic, R.'
'Kahlenberg, V.'
_publ_section_title
;
 In situ dehydration behavior of veszelyite (Cu,Zn)2Zn(PO4)(OH)3*2H2O:
 A single-crystal X-ray study
 Note: T = 173 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1261
_journal_page_last               1269
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source
'Zdravo Vrelo, near Kresevo (Bosnia and Herzegovina)'
_chemical_formula_sum            'Cu1.75 H7 O9 P Zn1.25'
_chemical_name_mineral           Veszelyite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.180
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4863
_cell_length_b                   10.1933
_cell_length_c                   9.7895
_cell_volume                     727.360
_database_code_amcsd             0019906
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    3.424
_cod_data_source_file            inputs/fixed/downloads/05/05560.cif
_cod_data_source_block           05560
_cod_original_formula_sum        'Cu1.75 Zn1.25 P O9 H7'
_cod_database_code               9016932
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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cu1 0.49198 0.07238 0.13093 0.87500 0.01181 Cu 0
Zn1 0.49198 0.07238 0.13093 0.12500 0.01181 Zn 0
Cu2 0.46096 0.25245 0.35993 0.87500 0.01138 Cu 0
Zn2 0.46096 0.25245 0.35993 0.12500 0.01138 Zn 0
Zn3 0.06992 0.07500 0.21193 1.00000 0.01153 Zn 0
P 0.06580 0.29795 0.41612 1.00000 0.01046 P 0
O1 0.97420 0.15870 0.03330 1.00000 0.01430 O 0
O2 0.98310 0.16410 0.36090 1.00000 0.01320 O 0
O3 0.27550 0.28480 0.47160 1.00000 0.01270 O 0
O4 0.02410 0.39810 0.29500 1.00000 0.01420 O 0
O-h1 0.33850 0.08580 0.27060 1.00000 0.01130 O 0
H1 0.35700 0.02400 0.34400 1.00000 0.02700 H 0
O-h2 0.62360 0.21760 0.23490 1.00000 0.01230 O 0
H2 0.74100 0.18500 0.27900 1.00000 0.04700 H 0
O-h3 0.60020 0.40763 0.46380 1.00000 0.01130 O 0
H3 0.72700 0.38700 0.48300 1.00000 0.07000 H 0
OW1 0.65580 0.38390 0.03810 1.00000 0.01930 O 0
H4 0.76600 0.37600 0.00700 1.00000 0.04600 H 0
H5 0.65300 0.32300 0.11000 1.00000 0.03300 H 0
OW2 0.32110 0.40650 0.19310 1.00000 0.01840 O 0
H6 0.31700 0.36400 0.10600 1.00000 0.05500 H 0
H7 0.20900 0.39600 0.22200 1.00000 0.10000 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:57:28+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 0019906
