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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000590.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_9000590
loop_
_publ_author_name
'Mellini, M.'
'Merlino, S.'
'Rossi, G.'
_publ_section_title
;
 The crystal structure of tuscanite
 Note Sample from the pumice deposit in Pitigliano, Tuscany, Italy
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1114
_journal_page_last               1120
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum            'Al1.85 Ca2.89 K0.51 O15 S0.95 Si3.15'
_chemical_name_mineral           Tuscanite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.94
_cell_angle_gamma                90
_cell_length_a                   24.03
_cell_length_b                   5.11
_cell_length_c                   10.88
_cell_formula_units_Z            4
_cell_volume                     1278.023
_database_code_amcsd             0000601
_exptl_crystal_density_diffrn    2.830
_cod_original_formula_sum        'K.51 Ca2.89 (Si3.15 Al1.85) S.95 O15'
_cod_database_code               9000590
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K1 0.03650 0.74450 0.27130 0.51000
Ca1 0.19060 0.72360 0.18850 1.01000
Ca2 0.35540 0.72520 0.14720 0.90000
Ca3 0.30820 0.23960 0.45650 0.99000
Si1 0.43860 0.24030 0.07250 0.63000
Al1 0.43860 0.24030 0.07250 0.37000
Si2 0.44200 0.22960 0.35290 0.63000
Al2 0.44200 0.22960 0.35290 0.37000
Si3 0.42160 0.72560 0.47890 0.63000
Al3 0.42160 0.72560 0.47890 0.37000
Si4 0.16190 0.27240 0.35400 0.63000
Al4 0.16190 0.27240 0.35400 0.37000
Si5 0.07530 0.23510 0.08240 0.63000
Al5 0.07530 0.23510 0.08240 0.37000
S 0.26920 0.19790 0.14030 0.95000
O1 0.09690 0.91790 0.05050 1.00000
O2 0.00700 0.22970 0.10030 1.00000
O3 0.41940 0.93540 0.04660 1.00000
O4 0.41910 0.34590 0.19480 1.00000
O5 0.41970 0.90160 0.35140 1.00000
O6 0.01610 0.24090 0.41520 1.00000
O7 0.40270 0.42280 0.43420 1.00000
O8 0.37100 0.85280 0.53620 1.00000
O9 0.22000 0.44820 0.39480 1.00000
O10 0.17020 -0.03510 0.35200 1.00000
O11 0.12310 0.38530 0.21550 1.00000
O12 0.20630 0.16330 0.08160 1.00000
O13 0.30240 0.14690 0.04890 1.00000
O14 0.28190 0.46390 0.19680 1.00000
O15 0.28710 0.00060 0.24580 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000601
