#------------------------------------------------------------------------------
#$Date: 2024-08-07 22:11:15 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004728.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_9004728
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: MSH42
 Locality: nepheline syenite pegmatite at Mont Saint-Hilaire, Quebec, Canada
;
_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_formula_sum
'H4 K1.78 Mn5.65 Na0.63 Nb1.8 O30.5 Rb0.13 Si8 Ti0.2 Zn0.67'
_chemical_name_mineral           Niobokupletskite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.927
_cell_angle_beta                 94.750
_cell_angle_gamma                103.175
_cell_formula_units_Z            1
_cell_length_a                   5.4303
_cell_length_b                   11.924
_cell_length_c                   11.747
_cell_volume                     669.497
_database_code_amcsd             0005821
_exptl_crystal_density_diffrn    3.331
_cod_original_formula_sum
'Mn5.65 Na.63 Zn.67 (Nb1.8 Ti.2) Si8 K1.78 Rb.13 O30.5 H4'
_cod_database_code               9004728
loop_
_symmetry_equiv_pos_as_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) 0.85110 0.20570 0.47940 0.91000 0.01060
Na1 0.85110 0.20570 0.47940 0.09000 0.01060
Mn(2) 0.27900 0.06800 0.48710 0.90000 0.01150
Zn(2) 0.27900 0.06800 0.48710 0.10000 0.01150
Mn(3) 0.42110 0.35120 0.48440 0.85000 0.01190
Zn(3) 0.42110 0.35120 0.48440 0.15000 0.01190
Mn(4) 0.00000 0.50000 0.50000 0.33000 0.01100
Zn(4) 0.00000 0.50000 0.50000 0.17000 0.01100
Nb 0.07490 0.08180 0.18650 0.90000 0.01000
Ti 0.07490 0.08180 0.18650 0.10000 0.01000
Si(1) 0.67860 0.27450 0.23140 1.00000 0.01200
Si(2) 0.81330 0.54700 0.25260 1.00000 0.01220
Si(3) 0.37650 0.67370 0.25520 1.00000 0.01330
Si(4) 0.50700 0.92960 0.23620 1.00000 0.01030
K(1a) 0.09700 0.27800 0.99500 0.41000 0.04330
K(1b) 0.16400 0.27540 0.99560 0.48000 0.04330
Rb(1b) 0.16400 0.27540 0.99560 0.06500 0.04330
Na2 0.50000 0.00000 0.00000 0.45000 0.01790
O(1) 0.72800 0.31940 0.38320 1.00000 0.01260
O(2) 0.14600 0.16000 0.36820 1.00000 0.01580
O(3) 0.13000 0.39310 0.59490 1.00000 0.00880
O-H(4) 0.29500 0.46310 0.39910 1.00000 0.01340
O-H(5) 0.99300 0.11790 0.59440 1.00000 0.01390
O(6) 0.55900 0.25760 0.59150 1.00000 0.00960
O(7) 0.57300 0.01340 0.38650 1.00000 0.01020
O(8) 0.07200 0.59150 0.20040 1.00000 0.02350
O(9) 0.25000 0.04300 0.82600 1.00000 0.04860
O(10) 0.43300 0.41440 0.79880 1.00000 0.02540
O(11) 0.12900 0.80300 0.82970 1.00000 0.04340
O(12) 0.26700 0.95400 0.17230 1.00000 0.04980
O(13) 0.26600 0.60620 0.80750 1.00000 0.02660
O(14) 0.57100 0.22060 0.80240 1.00000 0.03110
O(15) 0.38500 0.19700 0.16930 1.00000 0.04310
O(16) 0.00000 0.00000 0.00000 0.50000 0.01720
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
;
2024-08-02T12:20:47+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 17 converted to 'Na2'
;
