#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/54/9005483.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_9005483
loop_
_publ_author_name
'Fuchs, Y.'
'Mellini, M.'
'Memmi, I.'
_publ_section_title
;
 Crystal-chemistry of magnesiocarpholite: controversial X-ray
 diffraction, Mossbauer, FTIR and Raman results
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              533
_journal_page_last               543
_journal_paper_doi               10.1127/0935-1221/2001/0013-0533
_journal_volume                  13
_journal_year                    2001
_chemical_compound_source        'Monte Argentario'
_chemical_formula_sum
'Al3.94 F0.304 Fe0.7 H7.896 K0.004 Mg1.3 O19.896 Si4'
_chemical_name_mineral           Magnesiocarpholite
_space_group_IT_number           68
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.716
_cell_length_b                   20.084
_cell_length_c                   5.110
_cell_volume                     1407.663
_database_code_amcsd             0006870
_exptl_crystal_density_diffrn    2.933
_cod_original_sg_symbol_H-M      'C c c a'
_cod_original_formula_sum
'K.004 (Mg1.3 Fe.7) Al3.94 Si4 O19.896 F.304 H7.896'
_cod_database_code               9005483
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,1/2+y,1/2+z
1/2-x,+y,1/2+z
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
x,1/2+y,-z
1/2+x,+y,-z
-x,1/2-y,z
1/2-x,-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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
K 0.00000 0.75000 0.25000 0.00400 0.01000 K 0
MgM1 0.00000 0.87500 0.75000 0.65000 0.00840 Mg 0
FeM1 0.00000 0.87500 0.75000 0.35000 0.00840 Fe 0
Al1 0.19088 0.75000 0.75000 0.98500 0.00600 Al 0
Al2 0.00000 0.96131 0.25000 0.98500 0.00660 Al 0
Si 0.19355 0.87981 0.41670 1.00000 0.00590 Si 0
O1 0.20599 0.79991 0.43100 1.00000 0.00810 O 0
O2 0.08047 0.89933 0.40850 1.00000 0.00840 O 0
O3 0.24801 0.91275 0.67110 1.00000 0.00910 O 0
O-h1 0.09973 0.80978 0.87910 0.98700 0.01130 O 0
F1 0.09973 0.80978 0.87910 0.03800 0.01130 F 0
O-h2 0.06810 0.96589 0.92730 0.98700 0.00830 O 0
F2 0.06810 0.96589 0.92730 0.03800 0.00830 F 0
H1 -0.09300 0.80100 0.50600 0.98700 0.06100 H 0
H2 0.13400 0.96300 0.91600 0.98700 0.02400 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
;
2023-05-18T08:41:32+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
;
2024-08-02T12:20:56+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh1' -> 'O-h1'
'Oh2' -> 'O-h2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006870
