#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004709.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_9004709
loop_
_publ_author_name
'Piilonen, P. C.'
'McDonald, A. M.'
'Lalonde, A. E.'
_publ_section_title
;
 Insights into astrophyllite-group minerals II: Crystal chemistry
 Note: sample LAB3, peralkaline nepheline gneiss
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              27
_journal_page_last               54
_journal_paper_doi               10.2113/gscanmin.41.1.27
_journal_volume                  41
_journal_year                    2003
_chemical_compound_source        'Seal Lake, Labrador, Canada'
_chemical_formula_sum
'Ca0.121 F0.5 Fe5.988 H4 K1.898 Mg0.064 Na0.627 O30 Si8 Ti1.15 Zr0.85'
_chemical_name_mineral           Astrophyllite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.93
_cell_angle_beta                 94.627
_cell_angle_gamma                103.139
_cell_formula_units_Z            1
_cell_length_a                   5.4049
_cell_length_b                   11.9175
_cell_length_c                   11.7488
_cell_volume                     666.537
_database_code_amcsd             0005802
_exptl_crystal_density_diffrn    3.189
_cod_original_formula_sum
'Fe5.988 Na.627 Mg.064 (Ti1.15 Zr.85) Si8 K1.898 Ca.121 O30 F.5 H4'
_cod_database_code               9004709
loop_
_space_group_symop_operation_xyz
x,y,z
-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
Fe(1) 0.85010 0.20583 0.47990 0.87600 0.01400
Na(1) 0.85010 0.20583 0.47990 0.12400 0.01400
Fe(2) 0.28060 0.06789 0.48911 0.95600 0.01500
Fe(3) 0.42270 0.35217 0.48551 0.94400 0.01490
Fe(4) 0.00000 0.50000 0.50000 0.43600 0.01370
Mg(4) 0.00000 0.50000 0.50000 0.06400 0.01370
Ti 0.07953 0.08683 0.19795 0.57500 0.01360
Zr 0.07953 0.08683 0.19795 0.42500 0.01360
Si(1) 0.67850 0.27350 0.23230 1.00000 0.01500
Si(2) 0.81430 0.54736 0.25490 1.00000 0.01540
Si(3) 0.37850 0.67503 0.25728 1.00000 0.01500
Si(4) 0.50650 0.93127 0.23660 1.00000 0.01450
K 0.13380 0.26660 0.99580 0.94900 0.06160
Na 0.50000 0.00000 0.00000 0.37900 0.02330
Ca 0.50000 0.00000 0.00000 0.12100 0.02330
O(1) 0.72720 0.31880 0.38420 1.00000 0.01560
O(2) 0.14860 0.16230 0.37460 1.00000 0.01910
O(3) 0.12720 0.39170 0.59300 1.00000 0.01610
O-H(4) 0.29860 0.46310 0.40160 1.00000 0.01800
O-H(5) 0.98920 0.11640 0.59220 1.00000 0.01830
O(6) 0.56020 0.25740 0.58960 1.00000 0.01700
O(7) 0.57280 0.01450 0.38900 1.00000 0.01550
O(8) 0.07400 0.59120 0.20300 1.00000 0.02640
O(9) 0.24930 0.04160 0.82620 1.00000 0.04970
O(10) 0.42760 0.41320 0.79680 1.00000 0.02710
O(11) 0.12870 0.80570 0.83020 1.00000 0.04950
O(12) 0.26640 0.95660 0.17230 1.00000 0.04800
O(13) 0.26754 0.60500 0.80460 1.00000 0.03360
O(14) 0.57270 0.22080 0.80030 1.00000 0.03530
O(15) 0.38730 0.19270 0.16860 1.00000 0.04720
F(16) 0.00000 0.00000 0.00000 0.50000 0.02140
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_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:43+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH(4)' -> 'O-H(4)'
'OH(5)' -> 'O-H(5)'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005802
