#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017225.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_9017225
loop_
_publ_author_name
'Mills, S. J.'
'Kampf, A. R.'
'McDonald, A. M.'
'Bindi, L.'
'Christy, A. G.'
'Kolitsch, U.'
'Favreau, G.'
_publ_section_title
;
 The crystal structure of parnauite: a copper arsenate-sulphate
 with translational disorder of structural rods
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              693
_journal_page_last               704
_journal_volume                  25
_journal_year                    2013
_chemical_compound_source        'Majuba Hill, Nevada, USA'
_chemical_formula_sum            'As Cu5 H8 O15'
_chemical_name_mineral           Parnauite
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.0113
_cell_length_b                   14.259
_cell_length_c                   14.932
_cell_volume                     641.152
_database_code_amcsd             0020147
_exptl_crystal_density_diffrn    3.319
_cod_data_source_file            inputs/fixed/downloads/08/08594.cif
_cod_data_source_block           08594
_cod_original_formula_sum        'Cu5 As O15 H8'
_cod_database_code               9017225
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,-y,1/2+z
-x,y,z
1/2-x,-y,1/2+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 0.00000 0.13790 0.23370 1.00000 0.01700 Cu 0
Cu2 0.50000 -0.25490 0.05150 1.00000 0.02440 Cu 0
Cu3 0.00000 -0.32680 0.87330 1.00000 0.02220 Cu 0
Cu4 0.50000 0.07160 0.05480 1.00000 0.02420 Cu 0
Cu5 0.00000 -0.21180 0.22320 0.50000 0.04800 Cu 0
Cu6 0.00000 0.04230 -0.12970 0.50000 0.01800 Cu 0
As1 0.00000 -0.10590 0.18530 0.50000 0.02570 As 0
As2 0.00000 -0.07800 -0.07890 0.50000 0.01540 As 0
O1 0.50000 0.17210 0.15170 1.00000 0.01600 O 0
O2 0.00000 -0.08750 -0.19050 1.00000 0.02500 O 0
O3 0.00000 0.00640 0.13560 1.00000 0.02900 O 0
O4 0.00000 -0.19560 -0.02360 1.00000 0.04400 O 0
O5 0.50000 -0.35750 -0.04230 1.00000 0.02600 O 0
O6 0.50000 -0.16050 0.15110 1.00000 0.03300 O 0
O7 0.00000 -0.29800 0.11900 1.00000 0.08400 O 0
O8 0.50000 -0.01910 -0.04670 1.00000 0.02900 O 0
O9 0.00000 -0.10600 0.30020 1.00000 0.04400 O 0
O10 0.00000 0.29270 0.29700 1.00000 0.01700 O 0
O11 0.00000 0.14200 -0.02000 1.00000 0.08700 O 0
Wat1 0.00000 0.39600 0.06100 1.00000 0.12900 O 2
Wat2 0.00000 -0.50000 0.83000 1.00000 0.10900 O 2
Wat3 0.00000 -0.50300 0.17700 1.00000 0.17000 O 2
Wat4 0.00000 -0.31600 0.31000 1.00000 0.15000 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
;
2023-05-10T18:57:58+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 0020147
