#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/07/9010766.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_9010766
loop_
_publ_author_name
'Dainyak, L. G.'
'Zviagina, B. B.'
'Rusakov, V. S.'
'Drits, V. A.'
_publ_section_title
;Interpretation of the nontonite-dehydroxylate Mossbauer spectrum using EFG
 calculations Locality: Garfield, Washington, USA Sample: tv structure
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              753
_journal_page_last               764
_journal_paper_doi               10.1127/0935-1221/2006/0018-0753
_journal_volume                  18
_journal_year                    2006
_chemical_compound_source        'Garfield, Washington, USA'
_chemical_formula_sum            'Fe H O6 Si2'
_chemical_name_mineral           Nontronite
_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                 101.0
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.277
_cell_length_b                   9.140
_cell_length_c                   9.780
_cell_volume                     463.040
_database_code_amcsd             0007180
_exptl_crystal_density_diffrn    2.998
_cod_original_formula_sum        'Fe Si2 O6 H'
_cod_database_code               9010766
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_type_symbol
_atom_site_attached_hydrogens
FeM 0.50000 0.16670 0.00000 Fe 0
SiT 0.31010 0.32910 0.28410 Si 0
O1 0.30940 0.31220 0.11480 O 0
O2 0.30940 0.50000 0.32930 O 0
O3 0.05930 0.75000 0.34800 O 0
O-H 0.37410 0.00000 0.10750 O 1
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
;
2023-05-10T18:52:42+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 0007180
