#------------------------------------------------------------------------------
#$Date: 2023-05-10 18:44:19 +0100 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/78/9017834.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_9017834
loop_
_publ_author_name
'Sokolova, E. V.'
'Egorov-Tismenko Y K'
_publ_section_title
;
 Study of crystalline structures of rare arsenates: duftite and mimetite
;
_journal_name_full               'Vestnik Moskovskogo Universiteta Geologiya'
_journal_page_first              50
_journal_page_last               56
_journal_volume                  37
_journal_year                    1982
_chemical_compound_source
'Cassiterite-sulfide field, Festivalnyi, East Siberia, Russia'
_chemical_formula_sum            'As Cu H O5 Pb'
_chemical_name_mineral           Duftite
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.770
_cell_length_b                   9.209
_cell_length_c                   5.995
_cell_volume                     428.966
_database_code_amcsd             0020488
_exptl_crystal_density_diffrn    6.607
_cod_data_source_file            inputs/fixed/downloads/20/20413.cif
_cod_data_source_block           20413
_cod_original_formula_sum        'Pb As Cu (O5 H)'
_cod_database_code               9017834
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Pb 0.12500 0.16700 0.00000 0.02736 Pb 0
As 0.13000 0.80680 0.03100 0.00291 As 0
Cu 0.25400 0.49800 0.24600 0.01013 Cu 0
O-H1 0.11500 0.43400 0.01000 0.00380 O 1
O2 0.63700 0.81300 0.23400 0.01520 O 0
O3 0.86600 0.22000 0.26300 0.01140 O 0
O4 0.45300 0.58300 0.98000 0.01140 O 0
O5 0.45300 0.91000 0.04600 0.02153 O 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
;
2023-05-10T18:58:47+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 0020488