#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/71/9017170.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_9017170
loop_
_publ_author_name
'Chukanov, N. V.'
'Krivovichev, S. V.'
'Chernyatieva, A. P.'
_publ_section_title
;
 Vendidaite, Al2(SO4)(OH)3Cl*6H2O, a new mineral from La Vendida copper mine,
 Antofagasta region, Chile
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              559
_journal_page_last               568
_journal_volume                  51
_journal_year                    2013
_chemical_compound_source
'La Vendida copper mine, Antofagasta region, Chile'
_chemical_formula_sum            'Al1.96 Cl Fe0.04 H15 O13 S'
_chemical_name_mineral           Vendidaite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 125.815
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9246
_cell_length_b                   16.134
_cell_length_c                   7.4573
_cell_volume                     1163.431
_database_code_amcsd             0020045
_exptl_crystal_density_diffrn    1.974
_cod_data_source_file            inputs/fixed/downloads/07/07382.cif
_cod_data_source_block           07382
_cod_original_formula_sum        '(Al1.96 Fe.04) S Cl O13 H15'
_cod_database_code               9017170
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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
Al 0.31915 -0.17116 0.60126 0.98000 0.01191 Al 0
Fe3+ 0.31915 -0.17116 0.60126 0.02000 0.01191 Fe 0
S 0.00000 0.10237 0.25000 1.00000 0.01429 S 0
Cl 0.50000 0.06935 0.75000 1.00000 0.02098 Cl 0
O-h1 0.35676 -0.27909 0.56550 1.00000 0.01480 O 0
Ow2 0.24890 -0.06937 0.62790 1.00000 0.01750 O 0
Ow3 0.34579 -0.19724 0.87920 1.00000 0.02080 O 0
O-h4 0.50000 -0.13153 0.75000 1.00000 0.01560 O 0
O5 0.03589 0.15476 0.44000 1.00000 0.02340 O 0
Ow6 0.28253 -0.12493 0.33280 1.00000 0.02020 O 0
O7 0.11995 0.05040 0.31530 1.00000 0.02580 O 0
H1 0.20800 -0.03150 0.51700 1.00000 0.05500 H 0
H2 0.38800 -0.24960 0.94800 1.00000 0.04400 H 0
H3 0.50000 -0.08400 0.75000 1.00000 0.02800 H 0
H4 0.39300 -0.16710 0.97000 1.00000 0.05400 H 0
H5 0.20100 -0.12620 0.20600 1.00000 0.04500 H 0
H6 0.34900 -0.11000 0.32100 1.00000 0.07100 H 0
H7 0.41400 -0.29350 0.57300 1.00000 0.05800 H 0
H8 0.20700 -0.06900 0.68400 1.00000 0.06500 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
;
2023-05-18T08:46:33+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 0020045
