#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/66/9016612.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_9016612
loop_
_publ_author_name
'Biagioni, C.'
'Bonaccorsi, E.'
'Pasero, M.'
'Moelo, Y.'
'Ciriotti, M. E.'
'Bersani, D.'
'Callegari, A. M.'
'Boiocchi, M.'
_publ_section_title
;
 Ambrinoite, (K,NH4)2(As,Sb)8S13*H2O, a new mineral from Upper Susa Valley,
 Piedmont, Italy: The first natural (K,NH4)-hydrated sulfosalt
;
_journal_name_full               'American Mineralogist'
_journal_page_first              878
_journal_page_last               887
_journal_paper_doi               10.2138/am.2011.3723
_journal_volume                  96
_journal_year                    2011
_chemical_compound_source        'Upper Susa Valley, Piedmont, Italy'
_chemical_formula_sum            'As6.36 H3.56 K1.61 N0.39 O S13 Sb1.64'
_chemical_name_mineral           Ambrinoite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.82
_cell_angle_beta                 103.44
_cell_angle_gamma                90.49
_cell_formula_units_Z            2
_cell_length_a                   9.704
_cell_length_b                   11.579
_cell_length_c                   12.102
_cell_volume                     1211.642
_database_code_amcsd             0019096
_exptl_crystal_density_diffrn    3.237
_cod_original_formula_sum        'K1.61 N.39 H3.56 Sb1.64 As6.36 S13 O'
_cod_database_code               9016612
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
K1 0.66800 0.33310 0.67910 0.83000 0.06500 K 0
N1 0.66800 0.33310 0.67910 0.17000 0.06500 N 0
H1 0.66800 0.33310 0.67910 0.68000 0.06500 H 0
K2 0.92420 0.75920 0.47740 0.78000 0.07300 K 0
N2 0.92420 0.75920 0.47740 0.22000 0.07300 N 0
H2 0.92420 0.75920 0.47740 0.88000 0.07300 H 0
SbM1 0.39230 0.64339 0.83575 0.54000 0.03440 Sb 0
AsM1 0.39230 0.64339 0.83575 0.46000 0.03440 As 0
SbM2 0.01055 0.14677 0.83795 0.57000 0.03690 Sb 0
AsM2 0.01055 0.14677 0.83795 0.43000 0.03690 As 0
AsM3 0.66142 0.98014 0.71276 1.00000 0.03090 As 0
AsM4 0.66440 0.70477 0.70910 1.00000 0.03020 As 0
AsM5 0.24245 0.92642 0.96400 0.92000 0.03540 As 0
SbM5 0.24245 0.92642 0.96400 0.08000 0.03540 Sb 0
AsM6 0.00896 0.64686 0.82178 0.80000 0.03580 As 0
SbM6 0.00896 0.64686 0.82178 0.20000 0.03580 Sb 0
AsM7 0.38933 0.14671 0.82502 0.75000 0.03620 As 0
SbM7 0.38933 0.14671 0.82502 0.25000 0.03620 Sb 0
AsM8 0.23678 0.42874 0.94031 1.00000 0.03650 As 0
S1 0.61610 0.78140 0.55760 1.00000 0.03230 S 0
S2 0.37860 0.34010 0.80690 1.00000 0.04040 S 0
S3 0.82040 0.05990 0.64370 1.00000 0.03210 S 0
S4 0.39740 0.85100 0.83820 1.00000 0.03710 S 0
S5 0.47230 0.56200 0.64320 1.00000 0.03140 S 0
S6 0.01140 0.34390 0.81690 1.00000 0.03670 S 0
S7 0.82200 0.57190 0.63620 1.00000 0.03230 S 0
S8 0.46940 0.06300 0.64080 1.00000 0.03480 S 0
S9 0.16110 0.05730 0.69910 1.00000 0.03680 S 0
S10 0.15870 0.56250 0.69310 1.00000 0.03450 S 0
S11 0.01920 0.84850 0.82580 1.00000 0.03920 S 0
S12 0.26370 0.29920 0.03500 1.00000 0.03980 S 0
S13 0.25780 0.77630 0.03810 1.00000 0.03480 S 0
Wat 0.21720 0.74960 0.52860 1.00000 0.06600 O 2
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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:57:11+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 0019096
