#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/43/9014397.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_9014397
loop_
_publ_author_name
'Demartin, F.'
'Gramaccioli, C. M.'
'Campostrini, I.'
_publ_section_title
;
 Pyracmonite, (NH4)3Fe(SO4)3, a new ammonium iron sulfate
 from La Fossa crater, Vulcano, Aeolian Islands, Italy
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              307
_journal_page_last               313
_journal_paper_doi               10.3749/canmin.48.2.307
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source
'La Fossa crater, Vulcano, Aeolian Islands, Italy'
_chemical_formula_sum
'Al0.107 Fe0.893 H10.404 K0.399 N2.601 O12 S3'
_chemical_name_mineral           Pyracmonite
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   15.2171
_cell_length_b                   15.2171
_cell_length_c                   8.9323
_cell_formula_units_Z            6
_cell_volume                     1791.256
_database_code_amcsd             0006332
_exptl_crystal_density_diffrn    2.244
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum
'(N2.601 K.399) H10.404 (Fe.893 Al.107) S3 O12'
_cod_database_code               9014397
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
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+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
N 0.07773 0.30174 0.24189 0.86700 0.03220
K 0.07773 0.30174 0.24189 0.13300 0.03220
H1 0.03100 0.30700 0.26400 0.86700 0.05900
H2 0.11300 0.34200 0.16900 0.86700 0.04700
H3 0.06600 0.24400 0.20700 0.86700 0.07700
H4 0.11200 0.33200 0.32300 0.86700 0.09100
Fe 0.00000 0.00000 0.13800 0.89300 0.01631
Al 0.00000 0.00000 0.13800 0.10700 0.01631
S 0.16913 0.14291 0.38360 1.00000 0.02027
O1 0.11980 0.09340 0.52150 1.00000 0.05850
O2 0.09084 0.11849 0.26680 1.00000 0.02990
O3 0.22180 0.25160 0.40720 1.00000 0.06930
O4 0.23840 0.11280 0.33390 1.00000 0.07300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006332
