#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004556.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_9004556
loop_
_publ_author_name
'Piilonen, P. C.'
'Lalonde, A. E.'
'McDonald, A. M.'
'Gault, R. A.'
_publ_section_title
;
 Niobokupletskite, a new astrophyllite-group mineral from Mont Saint-Hilaire,
 Quebec, Canada: Description and crystal structure
 Locality: Mont Saint-Hilaire, Quebec, Canada
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              627
_journal_page_last               639
_journal_paper_doi               10.2113/gscanmin.38.3.627
_journal_volume                  38
_journal_year                    2000
_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             0005648
_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               9004556
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mn1 0.85110 0.20570 0.47940 0.91000 0.01060 Mn 0
Na1 0.85110 0.20570 0.47940 0.09000 0.01060 Na 0
Mn2 0.27900 0.06800 0.48710 0.90000 0.01150 Mn 0
Zn2 0.27900 0.06800 0.48710 0.10000 0.01150 Zn 0
Mn3 0.42110 0.35120 0.48440 0.85000 0.01190 Mn 0
Zn3 0.42110 0.35120 0.48440 0.15000 0.01190 Zn 0
Mn4 0.00000 0.50000 0.50000 0.33000 0.01100 Mn 0
Zn4 0.00000 0.50000 0.50000 0.17000 0.01100 Zn 0
Nb 0.07490 0.08180 0.18650 0.90000 0.01000 Nb 0
Ti 0.07490 0.08180 0.18650 0.10000 0.01000 Ti 0
Si1 0.67860 0.27450 0.23140 1.00000 0.01200 Si 0
Si2 0.81330 0.54700 0.25260 1.00000 0.01220 Si 0
Si3 0.37650 0.67370 0.25520 1.00000 0.01330 Si 0
Si4 0.50700 0.92960 0.23620 1.00000 0.01030 Si 0
K1a 0.09700 0.27800 0.99500 0.41000 0.04330 K 0
K1b 0.16400 0.27540 0.99560 0.48000 0.04330 K 0
Rb1b 0.16400 0.27540 0.99560 0.06500 0.04330 Rb 0
Na 0.50000 0.00000 0.00000 0.45000 0.01790 Na 0
O1 0.72800 0.31940 0.38320 1.00000 0.01260 O 0
O2 0.14600 0.16000 0.36820 1.00000 0.01580 O 0
O3 0.13000 0.39310 0.59490 1.00000 0.00880 O 0
O-H4 0.29500 0.46310 0.39910 1.00000 0.01340 O 1
O-H5 0.99300 0.11790 0.59440 1.00000 0.01390 O 1
O6 0.55900 0.25760 0.59150 1.00000 0.00960 O 0
O7 0.57300 0.01340 0.38650 1.00000 0.01020 O 0
O8 0.07200 0.59150 0.20040 1.00000 0.02350 O 0
O9 0.25000 0.04300 0.82600 1.00000 0.04860 O 0
O10 0.43300 0.41440 0.79880 1.00000 0.02540 O 0
O11 0.12900 0.80300 0.82970 1.00000 0.04310 O 0
O12 0.26700 0.95400 0.17230 1.00000 0.04980 O 0
O13 0.26600 0.60620 0.80750 1.00000 0.02660 O 0
O14 0.57100 0.22060 0.80240 1.00000 0.03110 O 0
O15 0.38500 0.19700 0.16930 1.00000 0.04310 O 0
O16 0.00000 0.00000 0.00000 0.50000 0.01720 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:49:16+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:38+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH4' -> 'O-H4'
'OH5' -> 'O-H5'
;
