#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017600.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_9017600
loop_
_publ_author_name
'Demartin, F.'
'Castellano, C.'
'Campostrini, I.'
_publ_section_title
;
 Aluminopyracmonite, (NH4)3Al(SO4)3, a new ammonium aluminium sulfate
 from La Fossa crater, Vulcano, Aeolian Islands, Italy
 Note: z coordinate of Al2 has been changed from 1/6
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              443
_journal_page_last               451
_journal_volume                  77
_journal_year                    2013
_chemical_compound_source
'La Fossa crater, Vulcano, Aeolian Islands, Italy'
_chemical_formula_sum            'Al H12 N3 O12 S3'
_chemical_name_mineral           Aluminopyracmonite
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   15.0324
_cell_length_b                   15.0324
_cell_length_c                   8.8776
_cell_formula_units_Z            6
_cell_volume                     1737.332
_database_code_amcsd             0019924
_exptl_crystal_density_diffrn    2.118
_cod_data_source_file            inputs/fixed/downloads/18/18506.cif
_cod_data_source_block           18506
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'N3 H12 Al S3 O12'
_cod_database_code               9017600
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
N1 0.26073 0.09755 0.05993 1.00000 0.02590
H1 0.23300 0.09490 0.02100 1.00000 0.08300
H2 0.30520 0.04050 0.06090 1.00000 0.05700
H3 0.28120 0.13400 0.05930 1.00000 0.08000
H4 0.22470 0.10340 0.13000 1.00000 0.06500
Al1 0.66667 0.33333 0.33333 1.00000 0.01316
Al2 0.66667 0.33333 0.83333 1.00000 0.01003
S1 0.52228 0.17358 0.08077 1.00000 0.01605
O1 0.54994 0.24610 0.04809 1.00000 0.01907
O2a 0.41032 0.11292 0.08097 0.67300 0.02630
O2b 0.41553 0.13008 0.12312 0.32700 0.03510
O3a 0.55285 0.24001 0.21654 0.67300 0.02290
O3b 0.59127 0.21516 0.21467 0.32700 0.02500
O4a 0.57239 0.11529 0.07087 0.67300 0.02860
O4b 0.54211 0.08949 0.02667 0.32700 0.03010
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019924
