#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/07/9010774.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_9010774
loop_
_publ_author_name
'Witzke, T.'
'Kolitsch, U.'
'Krause, W.'
'Wiechowski, A.'
'Medenbach, O.'
'Kampf, A. R.'
'Steele, I. M.'
'Favreau, G.'
_publ_section_title
;Guanacoite, Cu2Mg2(Mg0.5Cu0.5)(OH)4(H2O)4(AsO4)2, a new arsenate mineral
 species from the El Guanaco Mine, near Taltal, Chile: Description and crystal
 structure Locality: El Guanaco Mine, Taltal, Chile
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              813
_journal_page_last               821
_journal_paper_doi               10.1127/0935-1221/2006/0018-0813
_journal_volume                  18
_journal_year                    2006
_chemical_compound_source        'El Guanaco Mine, Taltal, Chile'
_chemical_formula_sum            'As2 Cu2.582 H12 Mg2.418 O16'
_chemical_name_mineral           Guanacoite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.80
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.475
_cell_length_b                   16.865
_cell_length_c                   6.915
_cell_volume                     629.185
_database_code_amcsd             0007188
_exptl_crystal_density_diffrn    3.382
_cod_original_formula_sum        'Cu2.582 Mg2.418 As2 O16 H12'
_cod_database_code               9010774
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 0.00000 0.00000 0.00000 0.50400 0.00995 Cu 0
MgCu1 0.00000 0.00000 0.00000 0.49600 0.00995 Mg 0
Cu2 0.48613 0.06121 0.81351 1.00000 0.01084 Cu 0
Mg3 -0.03662 0.12866 0.66179 0.96100 0.01080 Mg 0
CuMg3 -0.03662 0.12866 0.66179 0.03900 0.01080 Cu 0
As 0.38336 0.11719 0.33611 1.00000 0.00885 As 0
O1 0.34980 0.04317 0.16710 1.00000 0.01380 O 0
O2 0.61490 0.09660 0.51990 1.00000 0.01500 O 0
O3 0.11440 0.13312 0.41390 1.00000 0.01560 O 0
O4 0.43830 0.19887 0.20770 1.00000 0.01390 O 0
O-h5 0.14840 0.02198 0.75040 1.00000 0.01140 O 0
O-h6 0.81800 0.10178 0.91590 1.00000 0.01160 O 0
Ow1 0.31320 0.16615 0.83610 1.00000 0.01180 O 0
Ow2 0.87800 0.25109 0.16830 1.00000 0.01650 O 0
H1 0.13700 -0.00700 0.69300 1.00000 0.02900 H 0
H2 0.81700 0.12900 0.97100 1.00000 0.02500 H 0
H3 0.35400 0.20300 0.78900 1.00000 0.02900 H 0
H4 0.34000 0.17700 0.96300 1.00000 0.03200 H 0
H5 0.96800 0.22400 0.23500 1.00000 0.03300 H 0
H6 0.73500 0.24100 0.17800 1.00000 0.03300 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:43:31+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:34+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh5' -> 'O-h5'
'Oh6' -> 'O-h6'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007188
