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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004172.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_9004172
loop_
_publ_author_name
'Hassan, I.'
'Grundy, H. D.'
_publ_section_title
;
 The character of the cancrinite-vishnevite solid-solution series
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              333
_journal_page_last               349
_journal_volume                  22
_journal_year                    1984
_chemical_formula_sum            'Al3 Ca0.06 K0.51 Na3.25 O14.67 S0.24 Si3'
_chemical_name_mineral           Vishnevite
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.685(6)
_cell_length_b                   12.685(6)
_cell_length_c                   5.179(1)
_cell_formula_units_Z            2
_cell_volume                     721.701
_database_code_amcsd             0005197
_exptl_crystal_density_diffrn    2.322
_cod_depositor_comments
;
 Correcting the values of isotropic and anisotropic temperature factors
 after consulting the original publication. Anisotropic values for
 atoms 'O51', 'O52', 'S', 'O7' were removed and the U11 component value
 for atom 'O6' was changed from '4.05980' to '0.05980'. Isotropic values
 were added for all atoms instead of the unknown ('?') values. Standard
 uncertainty values were added for cell constants, isotropic parameters
 and the atomic coordinates.

 Antanas Vaitkus,
 2017-05-12

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-05-12
;
_cod_original_formula_sum        'O14.67 Si3 Al3 S.24 Na3.25 K.51 Ca.06'
_cod_database_code               9004172
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,x,1/2+z
-y,x-y,z
-x,-y,1/2+z
-x+y,-x,z
y,-x+y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 O 0.2017(3) 0.4049(3) 0.6698(8) 1.00000 0.0181
O2 O 0.1175(3) 0.5527(3) 0.7278(11) 1.00000 0.0225
O3 O 0.0406(3) 0.3599(3) 0.0393(7) 1.00000 0.0168
O4 O 0.3255(3) 0.3522(3) 0.0561(7) 1.00000 0.0193
SiT1 Si 0.3380(1) 0.4137(1) 0.7506(5) 1.00000 0.0090
AlT2 Al 0.0831(1) 0.4124(1) 0.75000 1.00000 0.0087
O51 O 0.0615(18) 0.1133(18) 0.6725(39) 0.24000 0.0346
O52 O 0.0496(28) 0.1090(26) 0.9541(63) 0.24000 0.0637
S S 0.00000 0.00000 0.2918(35) 0.24000 0.0489
O7 O 0.00000 0.00000 0.0737(83) 0.24000 0.0454
O6 O 0.6184(14) 0.3043(35) 0.6893(30) 0.33000 0.0564
Na1 Na 0.66667 0.33333 0.1272(12) 1.00000 0.0357
Na2 Na 0.1319(3) 0.2611(4) 0.2885(6) 0.75000 0.0701
K2 K 0.1319(3) 0.2611(4) 0.2885(6) 0.17000 0.0701
Ca2 Ca 0.1319(3) 0.2611(4) 0.2885(6) 0.02000 0.0701
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005197
