#------------------------------------------------------------------------------
#$Date: 2025-08-23 02:11:47 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301881 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/76/9007631.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_9007631
loop_
_publ_author_name
'Ginderow, D.'
'Cesbron, F.'
_publ_section_title
;
 Structure cristalline de l'aubertite, AlCuCl(SO4)2*14H2O
 Note: anisotropic displacement parameters obtained from ICSD
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2499
_journal_page_last               2502
_journal_paper_doi               10.1107/S0567740879009766
_journal_volume                  35
_journal_year                    1979
_chemical_formula_sum            'Al Cl Cu H28 O22 S2'
_chemical_name_mineral           Aubertite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.85
_cell_angle_beta                 94.70
_cell_angle_gamma                82.46
_cell_formula_units_Z            1
_cell_length_a                   6.282
_cell_length_b                   13.192
_cell_length_c                   6.260
_cell_volume                     512.443
_database_code_amcsd             0009692
_exptl_crystal_density_diffrn    1.848
_cod_original_formula_sum        'Cu Al S2 O22 Cl H28'
_cod_database_code               9007631
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu 0.50000 0.50000 0.00000 0.02280
Al 0.50000 0.00000 0.50000 0.01267
S 0.98380 0.18950 0.06470 0.01393
O1 0.04950 0.29220 0.08830 0.02533
O2 0.94970 0.15270 0.27690 0.02533
O3 0.15860 0.12010 0.97400 0.02660
O4 0.78470 0.19260 0.92450 0.02660
O5 0.57650 0.12210 0.40430 0.02153
O6 0.23710 0.07100 0.57600 0.01900
O7 0.62410 0.02460 0.77830 0.01900
O8 0.58520 0.44190 0.28180 0.03926
O9 0.79290 0.45570 0.91830 0.03293
O10 0.40850 0.33580 0.88650 0.03040
O11 0.36430 0.30420 0.44790 0.02786
Cl 0.00000 0.50000 0.50000 0.03040
H5 0.71300 0.12800 0.36200 0.02533
H5* 0.49200 0.17500 0.40600 0.02533
H6 0.14500 0.09500 0.49000 0.02533
H6* 0.20400 0.09000 0.71500 0.02533
H7 0.67500 0.07900 0.79900 0.02533
H7* 0.30200 0.03000 0.14300 0.02533
H8 0.50400 0.38600 0.35700 0.02533
H8* 0.70100 0.45700 0.37000 0.02533
H9 0.15900 0.53100 0.19200 0.02533
H9* 0.91100 0.40700 0.99600 0.02533
H10 0.29900 0.31600 0.96500 0.02533
H10* 0.49200 0.28600 0.91900 0.02533
H11 0.36000 0.32000 0.60000 0.02533
H11* 0.25700 0.30600 0.39200 0.02533
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009692
2 PubChem 168344272
