#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004710.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_9004710
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 NOR1, nepheline syenite pegmatite
;
_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
'Langesundsfjord area, Oslo Rift Valley, Norway'
_chemical_formula_sum
;Ca0.179 F0.5 Fe4.207 H8 K1.828 Mg0.075 Mn1.774 Na0.547 Nb0.356 O30 Rb0.172
 Si8 Ti1.644
;
_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                113.062
_cell_angle_beta                 94.614
_cell_angle_gamma                103.098
_cell_formula_units_Z            1
_cell_length_a                   5.3857
_cell_length_b                   11.9072
_cell_length_c                   11.7105
_cell_volume                     660.878
_database_code_amcsd             0005803
_exptl_crystal_density_diffrn    3.202
_cod_original_formula_sum
;Mn1.774 Na.547 Fe4.207 Mg.075 (Ti1.644 Nb.356) Si8 (K1.828 Rb.172) Ca.179 O30
 F.5 H8
;
_cod_database_code               9004710
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) 0.84990 0.20611 0.47983 0.88700 0.00930
Na(1) 0.84990 0.20611 0.47983 0.11300 0.00930
Fe(2) 0.28060 0.06742 0.48877 0.95500 0.01040
Fe(3) 0.42280 0.35251 0.48585 0.93600 0.01060
Fe(4) 0.00000 0.50000 0.50000 0.42500 0.00920
Mg(4) 0.00000 0.50000 0.50000 0.07500 0.00920
Ti 0.07910 0.08609 0.19716 0.82200 0.00750
Nb 0.07910 0.08609 0.19716 0.17800 0.00750
Si(1) 0.67820 0.27240 0.23240 1.00000 0.00940
Si(2) 0.81400 0.54640 0.25390 1.00000 0.01020
Si(3) 0.37970 0.67490 0.25650 1.00000 0.01020
Si(4) 0.50690 0.93170 0.23610 1.00000 0.00840
K 0.13730 0.27310 0.99660 0.91400 0.05590
Rb 0.13730 0.27310 0.99660 0.08600 0.05590
Na 0.50000 0.00000 0.00000 0.32100 0.01870
Ca 0.50000 0.00000 0.00000 0.17900 0.01870
O(1) 0.72600 0.31950 0.38470 1.00000 0.01020
O(2) 0.14910 0.16070 0.37060 1.00000 0.01100
O(3) 0.12730 0.39250 0.59360 1.00000 0.01170
O-H(4) 0.29610 0.46280 0.39990 1.00000 0.01240
O-H(5) 0.99040 0.11740 0.59270 1.00000 0.01480
O(6) 0.55690 0.25710 0.59010 1.00000 0.01100
O(7) 0.57320 0.01460 0.38840 1.00000 0.01050
O(8) 0.07560 0.59060 0.20140 1.00000 0.01900
O(9) 0.24720 0.04030 0.82660 1.00000 0.03300
O(10) 0.42820 0.41430 0.79890 1.00000 0.02010
O(11) 0.12800 0.80770 0.83050 1.00000 0.03370
O(12) 0.26530 0.95720 0.17130 1.00000 0.03110
O(13) 0.26690 0.60730 0.80610 1.00000 0.02340
O(14) 0.57250 0.22050 0.80160 1.00000 0.02390
O(15) 0.38300 0.19180 0.16830 1.00000 0.03310
F(16) 0.00000 0.00000 0.00000 0.50000 0.01730
H(1) 0.33000 0.37900 0.35900 1.00000 0.04000
H(2) 1.01000 0.15200 0.68510 1.00000 0.04000
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 0005803
