#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/55/9005538.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_9005538
loop_
_publ_author_name
'Kolitsch, U.'
'Andrut, M.'
'Giester, G.'
_publ_section_title
;
 Satterlyite, (Fe,Mg)12(PO3OH)(PO4)5(OH,O)6: crystal structure
 and infrared absorption spectra
 Note: z-coordinate of O6 altered by author, August 2003.
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              127
_journal_page_last               133
_journal_paper_doi               10.1127/0935-1221/2002/0014-0127
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'Fe1.544 H Mg0.456 O5 P'
_chemical_name_mineral           Satterlyite
_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            6
_cell_length_a                   11.355
_cell_length_b                   11.355
_cell_length_c                   5.0394
_cell_volume                     562.709
_database_code_amcsd             0006926
_exptl_crystal_density_diffrn    3.706
_cod_original_formula_sum        '(Fe1.544 Mg.456) P O5 H'
_cod_database_code               9005538
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_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 0.32918 0.85077 0.01101 0.83800 0.01032 Fe 0
MgM1 0.32918 0.85077 0.01101 0.16200 0.01032 Mg 0
FeM2 0.17508 0.85376 0.50440 0.70600 0.00870 Fe 0
MgM2 0.17508 0.85376 0.50440 0.29400 0.00870 Mg 0
P1 0.00000 0.00000 0.27825 1.00000 0.00745 P 0
P2 0.33333 0.66667 0.52733 1.00000 0.00671 P 0
P3 0.34138 0.34138 0.97775 1.00000 0.00676 P 0
O1 0.87239 0.87239 0.36970 1.00000 0.01920 O 0
O2 0.27631 0.75462 0.63550 1.00000 0.01207 O 0
O3 0.26833 0.26833 0.72030 1.00000 0.01190 O 0
O4 0.12718 0.75025 0.14270 1.00000 0.01200 O 0
O5 0.47330 0.47330 0.90510 1.00000 0.01340 O 0
O6 0.33333 0.66667 0.21870 1.00000 0.01620 O 0
O-h1 0.62619 0.62619 0.32500 1.00000 0.01120 O 0
O-h2 0.72336 0.72336 0.81620 1.00000 0.01160 O 0
O-h3 0.00000 0.00000 -0.03050 1.00000 0.03970 O 0
H1 0.56300 0.56300 0.41600 1.00000 0.02400 H 0
H2 0.80500 0.80500 0.90400 1.00000 0.02100 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
;
2023-05-18T08:41:35+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
;
2024-08-02T12:20:59+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh1' -> 'O-h1'
'Oh2' -> 'O-h2'
'Oh3' -> 'O-h3'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006926
