#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000518.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_9000518
loop_
_publ_author_name
'Kossiakoff, A. A.'
'Leavens, P. B.'
_publ_section_title
;
 The crystal structure of eakerite, a calcium-tin silicate
 Note: z-coordinate of Si2 altered
;
_journal_name_full               'American Mineralogist'
_journal_page_first              956
_journal_page_last               962
_journal_volume                  61
_journal_year                    1976
_chemical_formula_sum            'Al2 Ca2 H6 O22 Si6 Sn'
_chemical_name_mineral           Eakerite
_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                 101.34
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.892
_cell_length_b                   7.721
_cell_length_c                   7.438
_cell_volume                     894.841
_database_code_amcsd             0000529
_exptl_crystal_density_diffrn    2.884
_cod_original_formula_sum        'Sn Ca2 Al2 Si6 O22 H6'
_cod_database_code               9000518
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_type_symbol
_atom_site_attached_hydrogens
Sn 0.00000 0.00000 0.00000 Sn 0
Ca 0.30050 0.31110 0.00210 Ca 0
Al 0.27080 0.02200 -0.31720 Al 0
Si1 0.45540 0.16970 0.71320 Si 0
Si2 0.16610 0.14450 0.30910 Si 0
Si3 0.49320 0.21810 0.33490 Si 0
O1 0.01970 0.19930 -0.16140 O 0
O2 0.50510 -0.01640 -0.26940 O 0
O3 0.21430 0.30830 0.23720 O 0
O4 0.12250 0.02340 0.14110 O 0
O5 0.36250 0.14480 -0.23160 O 0
O6 0.44700 0.33400 0.16450 O 0
O7 0.23620 0.03490 0.44880 O 0
Wat8 0.31930 0.00300 0.15310 O 2
O-H9 0.20170 0.10310 -0.18110 O 1
O10 0.43970 0.22810 0.49770 O 0
O11 0.09220 0.22160 0.41240 O 0
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
;
2023-05-10T18:46:21+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:19:44+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH9' -> 'O-H9'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000529
