#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/08/9000889.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_9000889
loop_
_publ_author_name
'Mizota, T.'
'Komatsu, M.'
'Chihara, K.'
_publ_section_title
;A refinement of the crystal structure of ohmilite,
 Sr3(Ti,Fe3+)(O,OH)(Si2O6)2* 2-3H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              811
_journal_page_last               817
_journal_volume                  68
_journal_year                    1983
_chemical_formula_sum            'H6 O15.274 Si4 Sr3 Ti'
_chemical_name_mineral           Ohmilite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.9
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.979
_cell_length_b                   7.799
_cell_length_c                   7.818
_cell_volume                     657.341
_database_code_amcsd             0000908
_exptl_crystal_density_diffrn    3.403
_cod_original_formula_sum        'Sr3 Ti Si4 O15.274 H6'
_cod_database_code               9000889
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Sr1 0.11070 0.25000 0.35230 1.00000 Sr 0
Sr2 0.41640 0.25000 0.71750 1.00000 Sr 0
Sr3 0.26670 0.75000 0.39160 1.00000 Sr 0
Ti 0.00000 0.00000 0.00000 1.00000 Ti 0
Si1 0.29890 0.45320 0.11600 1.00000 Si 0
Si2 0.20540 0.54700 0.74180 1.00000 Si 0
O1 0.02780 0.25000 0.00330 1.00000 O 0
O2 0.16690 0.52890 0.14860 1.00000 O 0
O3 0.06650 0.52670 0.77620 1.00000 O 0
O4 0.29720 0.25000 0.16910 1.00000 O 0
O5 0.24170 0.75000 0.73440 1.00000 O 0
O6 0.41080 0.54460 0.24100 1.00000 O 0
O7 0.23370 0.45720 0.56980 1.00000 O 0
O8 0.30390 0.46100 0.90700 1.00000 O 0
Wat1 0.02830 0.75000 0.40960 1.00000 O 2
Wat2 0.50770 0.25000 0.43230 1.00000 O 2
Wat3 0.52100 0.25000 0.02900 0.27400 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:36:32+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 0000908
