#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/57/9005752.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_9005752
loop_
_publ_author_name
'Hybler, J.'
_publ_section_title
;
 Parallel intergrowths in cronstedtite-1T:
 determination of the degree of disorder
 Sample: HER
 Note: 1T polytype
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              197
_journal_page_last               205
_journal_paper_doi               10.1127/0935-1221/2006/0018-0197
_journal_volume                  18
_journal_year                    2006
_chemical_compound_source        'Herja, Romania'
_chemical_formula_sum            'Fe3.63 H4 O9 Si1.37'
_chemical_name_mineral           Cronstedtite
_space_group_IT_number           157
_symmetry_space_group_name_Hall  'P 3 -2'
_symmetry_space_group_name_H-M   'P 3 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.494
_cell_length_b                   5.494
_cell_length_c                   7.090
_cell_volume                     185.334
_database_code_amcsd             0007145
_exptl_crystal_density_diffrn    3.487
_cod_original_formula_sum        'Fe3.63 Si1.37 O9 H4'
_cod_database_code               9005752
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,-y,z
-y,x-y,z
y,x,z
-x+y,-x,z
-x,-x+y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
FeM1 0.00710 0.00720 0.01300 0.00360 0.00010 0.00000
SiT1 0.01070 0.01070 0.00980 0.00530 0.00000 0.00000
FeT1 0.01070 0.01070 0.00980 0.00530 0.00000 0.00000
O1 0.04200 0.03600 0.02000 0.01820 -0.00070 0.00000
Oh1 0.01400 0.01400 0.01100 0.00710 0.00000 0.00000
Oh2 0.01400 0.01400 0.00900 0.00710 0.00010 0.00000
O4 0.01400 0.01400 0.01400 0.00680 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
FeM1 0.66530 0.00000 0.50000 1.00000 0.00910 Fe 0
SiT1 0.33333 0.66667 0.10200 0.68500 0.01040 Si 0
FeT1 0.33333 0.66667 0.10200 0.31500 0.01040 Fe 0
O1 0.44320 0.00000 0.02340 1.00000 0.03310 O 0
O-h1 0.00000 0.00000 0.35100 1.00000 0.01300 O 0
O-h2 0.33180 0.00000 0.63910 1.00000 0.01250 O 0
O4 0.33333 0.66667 0.34580 1.00000 0.01370 O 0
H1 0.00000 0.00000 0.22300 1.00000 0.03800 H 0
H2 0.34800 0.00000 0.74500 1.00000 0.03800 H 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:41:45+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 0007145