#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004725.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_9004725
loop_
_publ_author_name
'Piilonen, P. C.'
'McDonald, A. M.'
'Lalonde, A. E.'
_publ_section_title
;
 Insights into astrophyllite-group minerals II: Crystal chemistry
 Sample: MSH33a
;
_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
'aplite/pegmatite at Mont Saint-Hilaire, Quebec, Canada'
_chemical_formula_sum
'Ca0.14 F0.5 Fe4.266 H8 K1.74 Mg0.062 Mn2 Na0.62 O30 Si8 Ti0.924 Zr1.076'
_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                112.962
_cell_angle_beta                 94.620
_cell_angle_gamma                103.123
_cell_formula_units_Z            1
_cell_length_a                   5.418
_cell_length_b                   11.933
_cell_length_c                   11.742
_cell_volume                     668.532
_database_code_amcsd             0005818
_exptl_crystal_density_diffrn    3.234
_cod_original_formula_sum
'Mn2 Fe4.266 Mg.062 (Ti.924 Zr1.076) Si8 K1.74 Na.62 Ca.14 O30 F.5 H8'
_cod_database_code               9004725
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
Mn(1) 0.85000 0.20625 0.48069 1.00100 0.01210
Fe(2) 0.28070 0.06813 0.48939 0.96000 0.01240
Fe(3) 0.42310 0.35255 0.48621 0.95400 0.01270
Fe(4) 0.00000 0.50000 0.50000 0.43800 0.01040
Mg(4) 0.00000 0.50000 0.50000 0.06200 0.01040
Ti 0.07870 0.08663 0.19725 0.46200 0.01100
Zr 0.07870 0.08663 0.19725 0.53800 0.01100
Si(1) 0.67840 0.27390 0.23250 1.00000 0.01110
Si(2) 0.81400 0.54740 0.25430 1.00000 0.01270
Si(3) 0.37780 0.67440 0.25640 1.00000 0.01300
Si(4) 0.50590 0.93050 0.23630 1.00000 0.01170
K 0.13600 0.27040 0.99560 0.87000 0.05850
Na1 0.13600 0.27040 0.99560 0.13000 0.04170
Na2 0.50000 0.00000 0.00000 0.36000 0.01660
Ca 0.50000 0.00000 0.00000 0.14000 0.01660
O(1) 0.72600 0.31860 0.38420 1.00000 0.01300
O(2) 0.14670 0.16260 0.37560 1.00000 0.01510
O(3) 0.12750 0.39180 0.59260 1.00000 0.01350
O-H(4) 0.29950 0.46370 0.40270 1.00000 0.01600
O-H(5) 0.99210 0.11700 0.59340 1.00000 0.01600
O(6) 0.56110 0.25780 0.58880 1.00000 0.01330
O(7) 0.57210 0.01360 0.38790 1.00000 0.01290
O(8) 0.07180 0.59080 0.20210 1.00000 0.02690
O(9) 0.25130 0.04190 0.82710 1.00000 0.04470
O(10) 0.42920 0.41420 0.79770 1.00000 0.02740
O(11) 0.13180 0.80580 0.83110 1.00000 0.04610
O(12) 0.26720 0.95700 0.17270 1.00000 0.04630
O(13) 0.26560 0.60560 0.80450 1.00000 0.03140
O(14) 0.57280 0.22080 0.80080 1.00000 0.03470
O(15) 0.38630 0.19330 0.16800 1.00000 0.04310
F(16) 0.00000 0.00000 0.00000 0.50000 0.01900
H(1) 0.20000 0.40700 0.31800 1.00000 0.01500
H(2) 0.86800 0.13900 0.54600 1.00000 0.01500
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
;
2024-08-02T12:20:46+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH(4)' -> 'O-H(4)'
'OH(5)' -> 'O-H(5)'
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:39:14+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Na'  converted to 'Na1'
duplicated label 'Na' at index 13 converted to 'Na2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005818
