#------------------------------------------------------------------------------
#$Date: 2017-09-11 09:26:27 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200438 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009574.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_9009574
loop_
_publ_author_name
'Menchetti, S.'
'Sabelli, C.'
_publ_section_title
;
 Alunogen. Its structure and twinning
 Locality: grotta dell'allume, Vulcano Island, Italy
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              164
_journal_page_last               178
_journal_volume                  21
_journal_year                    1974
_chemical_formula_sum            'Al2 H34 O28.4 S3'
_chemical_name_mineral           Alunogen
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-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_length_a                   7.425
_cell_length_b                   26.9750
_cell_length_c                   6.0608
_cell_volume                     1202.376
_exptl_crystal_density_diffrn    1.764
_cell_formula_units_Z            2
_cod_depositor_comments
;
       Z value inserted to be consistent with given formula.
     Water oxygen renamed so it is considered as oxygen.
                           miguel.
;
_cod_original_formula_sum        'Al2 S3 O28.4 H34'
_cod_database_code               9009574
loop_
_symmetry_equiv_pos_as_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
Al1 0.23650 0.09959 0.00330 1.00000 ?
Al2 0.21950 0.40121 0.99870 1.00000 ?
S1 0.74220 0.06071 0.48660 1.00000 ?
S2 0.73180 0.43938 0.48090 1.00000 ?
S3 0.13030 0.24739 0.47310 1.00000 ?
O1 0.67260 0.03370 0.27810 1.00000 ?
O2 0.80590 0.02570 0.66230 1.00000 ?
O3 0.59250 0.08860 0.55520 1.00000 ?
O4 0.89280 0.09520 0.45120 1.00000 ?
O5 0.67520 0.46640 0.27400 1.00000 ?
O6 0.80290 0.47440 0.65730 1.00000 ?
O7 0.57150 0.41130 0.54380 1.00000 ?
O8 0.87280 0.40470 0.44550 1.00000 ?
O9 0.26260 0.21770 0.61160 1.00000 ?
O10 0.10420 0.22680 0.24750 1.00000 ?
O11 -0.04380 0.24640 0.55730 1.00000 ?
O12 0.20230 0.29830 0.46640 1.00000 ?
O13 0.14000 0.03800 0.88300 1.00000 ?
O14 0.27680 0.06900 0.28450 1.00000 ?
O15 0.47300 0.08190 0.95450 1.00000 ?
O16 0.32650 0.16060 0.12580 1.00000 ?
O17 0.19670 0.12760 0.71680 1.00000 ?
O18 -0.00100 0.11490 0.05220 1.00000 ?
O19 0.45210 0.42250 0.93640 1.00000 ?
O20 0.26870 0.43040 0.28320 1.00000 ?
O21 0.12660 0.46320 0.88680 1.00000 ?
O22 -0.01830 0.38290 0.05490 1.00000 ?
O23 0.16650 0.37530 0.71240 1.00000 ?
O24 0.31000 0.34190 0.11120 1.00000 ?
O25 0.79160 0.17480 0.80230 1.00000 ?
O26 0.88420 0.29060 0.94930 1.00000 ?
O27 0.64970 0.19670 0.22620 1.00000 ?
O28 0.49490 0.28340 0.90450 1.00000 ?
O29 0.64400 0.29600 0.44400 0.40000 0.12260
H1 0.18000 0.00700 0.85000 1.00000 ?
H2 0.01000 0.03300 0.80000 1.00000 ?
H3 0.25000 0.02900 0.29000 1.00000 ?
H4 0.37000 0.08300 0.35000 1.00000 ?
H5 0.52000 0.09000 0.84000 1.00000 ?
H6 0.55000 0.06400 0.08000 1.00000 ?
H7 0.26000 0.18700 0.16000 1.00000 ?
H8 0.45000 0.16600 0.18000 1.00000 ?
H9 0.23000 0.16500 0.69000 1.00000 ?
H10 0.08000 0.11600 0.62000 1.00000 ?
H11 -0.04000 0.10800 0.20000 1.00000 ?
H12 -0.08000 0.13800 0.96000 1.00000 ?
H13 0.50000 0.41300 0.79000 1.00000 ?
H14 0.52000 0.44400 0.05000 1.00000 ?
H15 0.28000 0.46900 0.29000 1.00000 ?
H16 0.34000 0.42900 0.40000 1.00000 ?
H17 0.18000 0.49500 0.84000 1.00000 ?
H18 0.02000 0.47700 0.86000 1.00000 ?
H19 -0.06000 0.39100 0.20000 1.00000 ?
H20 -0.06000 0.34700 0.01000 1.00000 ?
H21 0.05000 0.38100 0.65000 1.00000 ?
H22 0.18000 0.34500 0.66000 1.00000 ?
H23 0.27000 0.32600 0.25000 1.00000 ?
H24 0.40000 0.32500 0.02000 1.00000 ?
H25 0.68000 0.15900 0.68000 1.00000 ?
H26 0.85000 0.20300 0.76000 1.00000 ?
H27 0.91000 0.27500 0.81000 1.00000 ?
H28 0.96000 0.26800 0.06000 1.00000 ?
H29 0.72000 0.22000 0.31000 1.00000 ?
H30 0.71000 0.19000 0.11000 1.00000 ?
H31 0.44000 0.25900 0.82000 1.00000 ?
H32 0.63000 0.28700 0.92000 1.00000 ?
