#------------------------------------------------------------------------------
#$Date: 2023-05-23 12:03:41 +0300 (Tue, 23 May 2023) $
#$Revision: 283962 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/78/9017832.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_9017832
loop_
_publ_author_name
'Menchetti, S.'
'Sabelli, C.'
_publ_section_title
;
 Alunogen. Its structure and twinning
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              164
_journal_page_last               178
_journal_volume                  21
_journal_year                    1974
_chemical_compound_source        'grotta dell'allume, Vulcano Island, Italy'
_chemical_formula_sum            'Al2 H32.8 O28.4 S3'
_chemical_name_mineral           Alunogen
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.03
_cell_angle_beta                 97.66
_cell_angle_gamma                91.94
_cell_formula_units_Z            2
_cell_length_a                   7.425
_cell_length_b                   26.9750
_cell_length_c                   6.0608
_cell_volume                     1202.376
_database_code_amcsd             0015647
_exptl_crystal_density_diffrn    1.761
_cod_data_source_file            inputs/fixed/downloads/20/20348.cif
_cod_data_source_block           20348
_cod_original_formula_sum        'Al2 S3 O28.4 H32.8'
_cod_database_code               9017832
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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Al1 0.23650 0.09959 0.00330 1.00000 ? Al 0
Al2 0.21950 0.40121 0.99870 1.00000 ? Al 0
S1 0.74220 0.06071 0.48660 1.00000 ? S 0
S2 0.73180 0.43938 0.48090 1.00000 ? S 0
S3 0.13030 0.24739 0.47310 1.00000 ? S 0
O1 0.67260 0.03370 0.27810 1.00000 ? O 0
O2 0.80590 0.02570 0.66230 1.00000 ? O 0
O3 0.59250 0.08860 0.55520 1.00000 ? O 0
O4 0.89280 0.09520 0.45120 1.00000 ? O 0
O5 0.67520 0.46640 0.27400 1.00000 ? O 0
O6 0.80290 0.47440 0.65730 1.00000 ? O 0
O7 0.57150 0.41130 0.54380 1.00000 ? O 0
O8 0.87280 0.40470 0.44550 1.00000 ? O 0
O9 0.26260 0.21770 0.61160 1.00000 ? O 0
O10 0.10420 0.22680 0.24750 1.00000 ? O 0
O11 -0.04380 0.24640 0.55730 1.00000 ? O 0
O12 0.20230 0.29830 0.46640 1.00000 ? O 0
O13 0.14000 0.03800 0.88300 1.00000 ? O 0
O14 0.27680 0.06900 0.28450 1.00000 ? O 0
O15 0.47300 0.08190 0.95450 1.00000 ? O 0
O16 0.32650 0.16060 0.12580 1.00000 ? O 0
O17 0.19670 0.12760 0.71680 1.00000 ? O 0
O18 -0.00100 0.11490 0.05220 1.00000 ? O 0
O19 0.45210 0.42250 0.93640 1.00000 ? O 0
O20 0.26870 0.43040 0.28320 1.00000 ? O 0
O21 0.12660 0.46320 0.88680 1.00000 ? O 0
O22 -0.01830 0.38290 0.05490 1.00000 ? O 0
O23 0.16650 0.37530 0.71240 1.00000 ? O 0
O24 0.31000 0.34190 0.11120 1.00000 ? O 0
O25 0.79160 0.17480 0.80230 1.00000 ? O 0
O26 0.88420 0.29060 0.94930 1.00000 ? O 0
O27 0.64970 0.19670 0.22620 1.00000 ? O 0
O28 0.49490 0.28340 0.90450 1.00000 ? O 0
Wat29 0.64400 0.29600 0.44400 0.40000 0.12260 O 2
H1 0.18000 0.00700 0.85000 1.00000 ? H 0
H2 0.01000 0.03300 0.80000 1.00000 ? H 0
H3 0.25000 0.02900 0.29000 1.00000 ? H 0
H4 0.37000 0.08300 0.35000 1.00000 ? H 0
H5 0.52000 0.09000 0.84000 1.00000 ? H 0
H6 0.55000 0.06400 0.08000 1.00000 ? H 0
H7 0.26000 0.18700 0.16000 1.00000 ? H 0
H8 0.45000 0.16600 0.18000 1.00000 ? H 0
H9 0.23000 0.16500 0.69000 1.00000 ? H 0
H10 0.08000 0.11600 0.62000 1.00000 ? H 0
H11 -0.04000 0.10800 0.20000 1.00000 ? H 0
H12 -0.08000 0.13800 0.96000 1.00000 ? H 0
H13 0.50000 0.41300 0.79000 1.00000 ? H 0
H14 0.52000 0.44400 0.05000 1.00000 ? H 0
H15 0.28000 0.46900 0.29000 1.00000 ? H 0
H16 0.34000 0.42900 0.40000 1.00000 ? H 0
H17 0.18000 0.49500 0.84000 1.00000 ? H 0
H18 0.02000 0.47700 0.86000 1.00000 ? H 0
H19 -0.06000 0.39100 0.20000 1.00000 ? H 0
H20 -0.06000 0.34700 0.01000 1.00000 ? H 0
H21 0.05000 0.38100 0.65000 1.00000 ? H 0
H22 0.18000 0.34500 0.66000 1.00000 ? H 0
H23 0.27000 0.32600 0.25000 1.00000 ? H 0
H24 0.40000 0.32500 0.02000 1.00000 ? H 0
H25 0.68000 0.15900 0.68000 1.00000 ? H 0
H26 0.85000 0.20300 0.76000 1.00000 ? H 0
H27 0.91000 0.27500 0.81000 1.00000 ? H 0
H28 0.96000 0.26800 0.06000 1.00000 ? H 0
H29 0.72000 0.22000 0.31000 1.00000 ? H 0
H30 0.71000 0.19000 0.11000 1.00000 ? H 0
H31 0.44000 0.25900 0.82000 1.00000 ? H 0
H32 0.63000 0.28700 0.92000 1.00000 ? 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
;
2023-05-23T09:23:17+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 0015647
