#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017610.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_9017610
loop_
_publ_author_name
'Hawthorne, F. C.'
'Cooper, M. A.'
_publ_section_title
;
 The crystal structure of chalcoalumite: mechanisms of Jahn-Teller-driven
 distortion in [6]Cu2+-containing oxysalts
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              2901
_journal_page_last               2912
_journal_volume                  77
_journal_year                    2013
_chemical_compound_source        'Bisbee, Arizona, USA'
_chemical_formula_sum            'Al4 Cu H18.966 O19.483 S'
_chemical_name_mineral           Chalcoalumite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.800
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.228
_cell_length_b                   8.929
_cell_length_c                   17.098
_cell_volume                     1553.495
_database_code_amcsd             0019969
_exptl_crystal_density_diffrn    2.285
_cod_data_source_file            inputs/fixed/downloads/18/18516.cif
_cod_data_source_block           18516
_cod_original_formula_sum        'Cu Al4 S O19.483 H18.966'
_cod_database_code               9017610
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-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
Cu 0.74871 0.50020 0.49406 1.00000 0.01027 Cu 0
Al1 0.00286 0.32667 0.50357 1.00000 0.00993 Al 0
Al2 0.49758 0.67520 0.50148 1.00000 0.01061 Al 0
Al3 0.25324 0.16052 0.49944 1.00000 0.01033 Al 0
Al4 0.24511 -0.15945 0.49702 1.00000 0.01109 Al 0
S 0.48868 0.10515 0.74290 1.00000 0.01769 S 0
O1 0.58554 0.50007 0.55216 1.00000 0.01160 O 0
O2 0.91756 0.49687 0.44494 1.00000 0.01020 O 0
O3 0.65339 0.32353 0.44067 1.00000 0.01290 O 0
O4 0.85631 0.31444 0.56145 1.00000 0.01360 O 0
O5 0.11276 0.19553 0.56067 1.00000 0.01270 O 0
O6 0.18188 0.00447 0.43737 1.00000 0.01360 O 0
O7 0.64111 0.68906 0.44022 1.00000 0.01150 O 0
O8 0.84633 0.67318 0.55416 1.00000 0.01160 O 0
O9 -0.10271 0.19348 0.44411 1.00000 0.01270 O 0
O10 0.60574 0.80479 0.56145 1.00000 0.01310 O 0
O11 0.38867 -0.19697 0.44224 1.00000 0.01320 O 0
O12 0.31366 -0.00303 0.55849 1.00000 0.01350 O 0
O13 0.52462 0.02155 0.67381 1.00000 0.02290 O 0
O14 0.91716 0.49570 0.29136 1.00000 0.03470 O 0
O15 0.60893 0.16165 0.78789 1.00000 0.03150 O 0
O16 0.40475 0.23331 0.71722 1.00000 0.03090 O 0
O17 -0.15408 -0.22030 0.21994 1.00000 0.03130 O 0
Wat18 0.72380 0.40460 0.69410 0.69700 0.04730 O 2
Wat18A 0.84270 0.26560 0.72170 0.35000 0.06900 O 2
Wat18B 0.66120 0.50600 0.70440 0.43600 0.12600 O 2
O19 -0.03130 0.01001 0.31308 1.00000 0.03440 O 0
H1 -0.24440 -0.22100 0.23400 1.00000 0.10100 H 0
H2 -0.12400 -0.32260 0.23200 1.00000 0.09300 H 0
H5 -0.04600 0.09930 0.28000 1.00000 0.04500 H 0
H6 -0.06300 -0.07500 0.28050 1.00000 0.07900 H 0
H7 0.61100 0.49500 0.60890 1.00000 0.04500 H 0
H8 0.91300 0.49100 0.38751 1.00000 0.02900 H 0
H9 0.65200 0.31300 0.38360 1.00000 0.03300 H 0
H10 0.85500 0.32000 0.61900 1.00000 0.04400 H 0
H11 0.09700 0.12100 0.60070 1.00000 0.06300 H 0
H12 0.12200 0.01000 0.38900 1.00000 0.04500 H 0
H13 0.62400 0.70200 0.38320 1.00000 0.02600 H 0
H14 0.86200 0.66800 0.61160 1.00000 0.03200 H 0
H15 -0.08500 0.12800 0.40030 1.00000 0.05600 H 0
H16 0.59000 0.86900 0.60600 1.00000 0.05100 H 0
H17 0.40600 -0.13500 0.39720 1.00000 0.05600 H 0
H18 0.38200 -0.00500 0.60290 1.00000 0.05900 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:58:25+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 0019969
