#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/48/9014823.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_9014823
loop_
_publ_author_name
'Perchiazzi, N.'
_publ_section_title
;
 Crystal structure determination and Rietveld refinement of rosasite
 and mcguinnessite
;
_journal_name_full               'Zeitschrift fur Kristallographie Supplement'
_journal_page_first              505
_journal_page_last               510
_journal_volume                  23
_journal_year                    2006
_chemical_compound_source        'Ojuela mine, Durango, Mexico'
_chemical_formula_sum            'C H2 Cu1.2 O5 Zn0.8'
_chemical_name_mineral           Rosasite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.262
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8976
_cell_length_b                   9.3705
_cell_length_c                   3.1623
_cell_volume                     358.536
_database_code_amcsd             0011132
_exptl_crystal_density_diffrn    4.124
_cod_original_formula_sum        'Cu1.2 Zn.8 C O5 H2'
_cod_database_code               9014823
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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cu1 0.21030 0.00070 0.44900 1.00000 0.01290 Cu 0
Zn2 0.39450 0.23020 0.17300 0.80000 0.01630 Zn 0
Cu2 0.39450 0.23020 0.17300 0.20000 0.01630 Cu 0
C 0.14140 0.27450 0.66540 1.00000 0.01100 C 0
O1 0.13530 0.14200 0.76000 1.00000 0.00900 O 0
O2 0.23120 0.34330 0.86300 1.00000 0.01400 O 0
O3 0.05200 0.34470 0.47100 1.00000 0.01700 O 0
O-H4 0.35430 0.09460 0.64800 1.00000 0.01200 O 1
O-H5 0.41870 0.38500 -0.25600 1.00000 0.04900 O 1
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
;
2023-05-10T18:55:33+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 0011132
