#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/67/9016746.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_9016746
loop_
_publ_author_name
'Ghose, S.'
'Leo, S. R.'
'Wan, C.'
_publ_section_title
;
 Structural chemistry of copper and zinc minerals. Part I. Veszelyite,
 (Cu,Zn)2ZnPO4(OH)3*2H2O: A novel type of sheet structure and crystal
 chemistry of copper-zinc substitution
;
_journal_name_full               'American Mineralogist'
_journal_page_first              573
_journal_page_last               581
_journal_volume                  59
_journal_year                    1974
_chemical_compound_source        'Arakawa mine, Japan'
_chemical_formula_sum            'Cu1.77 H7 O9 P Zn1.23'
_chemical_name_mineral           Veszelyite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.18
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8275
_cell_length_b                   10.2244
_cell_length_c                   7.5322
_cell_volume                     736.901
_database_code_amcsd             0000408
_exptl_crystal_density_diffrn    3.379
_cod_data_source_file            inputs/fixed/downloads/00/00488.cif
_cod_data_source_block           00488
_cod_original_formula_sum        'Cu1.77 Zn1.23 P O9 H7'
_cod_database_code               9016746
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-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_type_symbol
_atom_site_attached_hydrogens
Cu1 0.12991 0.07328 0.49115 0.88500 Cu 0
Zn1 0.12991 0.07328 0.49115 0.11500 Zn 0
Cu2 0.35837 0.25318 0.45957 0.88500 Cu 0
Zn2 0.35837 0.25318 0.45957 0.11500 Zn 0
Zn 0.21036 0.07612 0.06936 1.00000 Zn 0
P 0.41433 0.29884 0.06551 1.00000 P 0
O1 0.03230 0.15904 0.97475 1.00000 O 0
O2 0.35754 0.16623 0.98344 1.00000 O 0
O3 0.46803 0.28632 0.27424 1.00000 O 0
O4 0.29531 0.39994 0.02472 1.00000 O 0
O-H1 0.26853 0.08673 0.33723 1.00000 O 1
O-H2 0.23522 0.21782 0.62330 1.00000 O 1
O-H3 0.46392 0.40724 0.60096 1.00000 O 1
Wat1 0.03710 0.38414 0.65793 1.00000 O 2
Wat2 0.19138 0.40815 0.31930 1.00000 O 2
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
;
2023-05-10T18:57:20+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 0000408
