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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/16/9001663.cif $
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#
# 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_9001663
loop_
_publ_author_name
'Hawthorne, F. C.'
'Oberti, R.'
'Cannillo, E.'
'Sardone, N.'
'Zanetti, A.'
'Grice, J. D.'
'Ashley, P. M.'
_publ_section_title
;
 A new anhydrous amphibole from the Hoskins mine, Grenfell, New South Wales,
 Australia: Description and crystal structure of ungarettiite,
 NaNa2(Mn2Mn3)Si8O22O2
 Sample U2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              165
_journal_page_last               172
_journal_volume                  80
_journal_year                    1995
_chemical_compound_source
'Hoskins mine, Grenfell, New South Wales, Australia'
_chemical_formula_sum            'Ca0.03 K0.152 Mg0.29 Mn4.71 Na2.77 O24 Si8'
_chemical_name_mineral           Ungarettiite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.10
_cell_angle_gamma                90
_cell_length_a                   9.893
_cell_length_b                   18.041
_cell_length_c                   5.295
_cell_volume                     912.419
_database_code_amcsd             0001715
_exptl_crystal_density_diffrn    3.441
_cod_original_formula_sum        'O24 Si8 Mn4.71 Mg.29 Na2.77 Ca.03 K.152'
_cod_database_code               9001663
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-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
O1 0.12000 0.08320 0.20850 1.00000 0.00798
O2 0.11710 0.15920 0.70790 1.00000 0.00798
O3 0.09140 0.00000 0.71860 1.00000 0.00912
O4 0.34900 0.24850 0.79060 1.00000 0.01191
O5 0.35040 0.12620 0.07120 1.00000 0.01077
O6 0.34880 0.11860 0.57550 1.00000 0.01051
O7 0.35020 0.00000 0.29410 1.00000 0.01178
Si1 0.28850 0.08410 0.28620 1.00000 0.00595
Si2 0.28700 0.16800 0.78630 1.00000 0.00633
Mn1 0.00000 0.08150 0.50000 1.00000 0.00595
Mn2 0.00000 0.18340 0.00000 0.89000 0.00735
Mg2 0.00000 0.18340 0.00000 0.11000 0.00735
Mn3 0.00000 0.00000 0.00000 0.93000 0.00507
Mg3 0.00000 0.00000 0.00000 0.07000 0.00507
Na4 0.00000 0.27290 0.50000 0.98500 0.01862
Ca4 0.00000 0.27290 0.50000 0.01500 0.01862
Na2 0.03640 0.50000 0.07940 0.20000 0.03774
KAm 0.03640 0.50000 0.07940 0.03800 0.03774
NaA2 0.00000 0.48960 0.00000 0.20000 0.03850
KA2 0.00000 0.48960 0.00000 0.03800 0.03850