#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000593.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_9000593
loop_
_publ_author_name
'Guggenheim, S.'
'Bailey, S. W.'
_publ_section_title
;
 The refinement of zinnwaldite-1M in subgroup symmetry
 Note: the sample is from the Sadisdorf Mine dump, East Germany
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1158
_journal_page_last               1167
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum
'Al1.908 F2 Fe0.93 K0.9 Li0.67 Mg0.01 Mn0.05 Na0.05 O10 Si3.092 Ti0.01'
_chemical_name_mineral           Zinnwaldite
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.83
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.296
_cell_length_b                   9.140
_cell_length_c                   10.096
_cell_volume                     479.997
_database_code_amcsd             0000604
_exptl_crystal_density_diffrn    2.994
_cod_original_formula_sum
'K.9 Na.05 Al1.908 Fe.93 Ti.01 Mn.05 Li.67 Mg.01 Si3.092 O10 F2'
_cod_database_code               9000593
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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K 0.00000 0.50280 0.00000 0.90000
Na 0.00000 0.50280 0.00000 0.05000
Al1_1 0.00000 -0.00690 0.50000 1.00000
Fe2_1 0.00000 0.32170 0.50000 0.16000
Ti2 0.00000 0.32170 0.50000 0.01000
Fe2_2 0.00000 0.32170 0.50000 0.77000
Mn2 0.00000 0.32170 0.50000 0.05000
Li6 0.50000 0.16310 0.50000 0.67000
Mg6 0.50000 0.16310 0.50000 0.01000
Si1 0.07450 0.16880 0.22760 0.77300
Al1_2 0.07450 0.16880 0.22760 0.22700
Si2 0.58440 0.33230 0.22750 0.77300
Al2 0.58440 0.33230 0.22750 0.22700
O1 0.02890 -0.00020 0.17200 1.00000
O2 0.32480 0.23500 0.17250 1.00000
O22 0.81770 0.26410 0.15970 1.00000
O3 0.11550 0.17480 0.39390 1.00000
O33 0.66390 0.32710 0.39280 1.00000
F 0.10890 0.47150 0.39890 1.00000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:04+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Fe2'  converted to 'Fe2_1'
duplicated label 'Fe2' at index 5 converted to 'Fe2_2'
the first duplicated label 'Al1'  converted to 'Al1_1'
duplicated label 'Al1' at index 10 converted to 'Al1_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000604
