#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/56/9015679.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_9015679
loop_
_publ_author_name
'Colombo, F.'
'Baggio, R.'
'Kampf, A. R.'
_publ_section_title
;
 The crystal structure of the elusive huemulite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              849
_journal_page_last               864
_journal_paper_doi               10.3749/canmin.49.3.849
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source        'West Sunday mine, Utah, USA'
_chemical_formula_sum            'H47.44 Mg Na4 O51.72 V10'
_chemical_name_mineral           Huemulite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.223
_cell_angle_beta                 97.383
_cell_angle_gamma                100.790
_cell_formula_units_Z            1
_cell_length_a                   9.0453
_cell_length_b                   11.3337
_cell_length_c                   11.7372
_cell_volume                     1120.298
_database_code_amcsd             0018461
_exptl_crystal_density_diffrn    2.225
_cod_original_formula_sum        'Na4 Mg V10 O51.72 H47.44'
_cod_database_code               9015679
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na1 0.50000 0.50000 0.50000 1.00000 0.04430 Na 0
Na2 0.28622 0.40535 0.70437 1.00000 0.04690 Na 0
Na3 0.50000 0.50000 0.00000 1.00000 0.03720 Na 0
Mg1 0.50000 0.00000 0.50000 1.00000 0.02950 Mg 0
V1 0.83583 0.74493 0.75461 1.00000 0.02819 V 0
V2 0.18297 0.84107 0.79391 1.00000 0.02845 V 0
V3 0.03858 0.76814 0.99854 1.00000 0.02289 V 0
V4 0.81258 0.94732 0.97815 1.00000 0.01973 V 0
V5 0.97184 0.02587 0.77563 1.00000 0.02316 V 0
O1 0.70340 0.63650 0.66040 1.00000 0.04370 O 0
O2 0.70210 0.82217 0.86874 1.00000 0.02660 O 0
O3 0.82640 0.88089 0.69397 1.00000 0.02820 O 0
O4 0.01340 0.72612 0.69966 1.00000 0.03290 O 0
O5 0.88660 0.67004 0.87591 1.00000 0.02940 O 0
O6 0.83062 0.06803 0.89220 1.00000 0.02200 O 0
O7 0.13050 0.96598 0.72635 1.00000 0.02820 O 0
O8 0.18960 0.75564 0.90795 1.00000 0.02960 O 0
O9 0.89051 0.85238 0.07903 1.00000 0.02120 O 0
O10 0.94480 0.11888 0.69620 1.00000 0.03270 O 0
O11 0.32180 0.80820 0.72720 1.00000 0.04040 O 0
O12 0.06700 0.67687 0.07928 1.00000 0.03320 O 0
O13 0.00340 0.90933 0.90088 1.00000 0.02200 O 0
O14 0.30360 0.99306 0.93123 1.00000 0.02610 O 0
OW1 0.51280 0.37040 0.63280 1.00000 0.04880 O 0
H1A 0.52200 0.29760 0.60000 1.00000 0.05900 H 0
H1B 0.57300 0.38800 0.69900 1.00000 0.05900 H 0
OW2 0.30050 0.55020 0.59130 1.00000 0.06010 O 0
H2A 0.22000 0.53700 0.53800 1.00000 0.07200 H 0
H2B 0.29600 0.61900 0.64000 1.00000 0.07200 H 0
OW3 0.14240 0.21140 0.55460 1.00000 0.04830 O 0
H3A 0.12600 0.18900 0.47860 1.00000 0.05800 H 0
H3B 0.06500 0.17800 0.57700 1.00000 0.05800 H 0
OW4 0.06410 0.45960 0.76900 1.00000 0.06090 O 0
H4A 0.03000 0.42000 0.81500 1.00000 0.07300 H 0
H4B 0.03800 0.52800 0.79300 1.00000 0.07300 H 0
OW5 0.42890 0.61850 0.86640 1.00000 0.04060 O 0
H5A 0.36200 0.65900 0.88500 1.00000 0.04900 H 0
H5B 0.50800 0.67400 0.87500 1.00000 0.04900 H 0
OW6 0.33940 0.30950 0.85750 1.00000 0.03820 O 0
H6A 0.26600 0.26400 0.87500 1.00000 0.04600 H 0
H6B 0.40200 0.26300 0.85500 1.00000 0.04600 H 0
OW7 0.68960 0.45510 0.87860 1.00000 0.04590 O 0
H7A 0.74800 0.52550 0.88900 1.00000 0.05500 H 0
H7B 0.74800 0.41300 0.90300 1.00000 0.05500 H 0
OW8 0.63480 0.14330 0.64610 1.00000 0.04470 O 0
H8A 0.62600 0.16500 0.71890 1.00000 0.05400 H 0
H8B 0.70000 0.15400 0.60100 1.00000 0.05400 H 0
OW9 0.31240 0.03040 0.57290 1.00000 0.04680 O 0
H9A 0.27000 0.00500 0.62500 1.00000 0.05600 H 0
H9B 0.27100 0.09100 0.58100 1.00000 0.05600 H 0
OW10 0.46440 0.13230 0.41270 1.00000 0.03730 O 0
H10A 0.51400 0.13500 0.35700 1.00000 0.04500 H 0
H10B 0.37330 0.12300 0.37800 1.00000 0.04500 H 0
OW11 0.54270 0.13980 0.86010 1.00000 0.04370 O 0
H11A 0.48100 0.09600 0.89000 1.00000 0.05200 H 0
H11B 0.62500 0.13300 0.89800 1.00000 0.05200 H 0
Wat12A 0.87660 0.34470 0.53970 0.29000 0.11100 O 2
Wat12B 0.96500 0.43700 0.52250 0.57000 0.10000 O 2
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
;
2023-05-10T18:56:17+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018461
