#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/45/9014507.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_9014507
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        Synthetic
_chemical_formula_sum            'H47.64 Mg Na4 O51.82 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                105.222
_cell_angle_beta                 97.377
_cell_angle_gamma                100.791
_cell_formula_units_Z            1
_cell_length_a                   9.0425
_cell_length_b                   11.3303
_cell_length_c                   11.7353
_cell_volume                     1119.459
_database_code_amcsd             0018460
_exptl_crystal_density_diffrn    2.229
_cod_original_formula_sum        'Na4 Mg V10 O51.82 H47.64'
_cod_database_code               9014507
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 0.04080 Na 0
Na2 0.28638 0.40537 0.70452 1.00000 0.04280 Na 0
Na3 0.50000 0.50000 0.00000 1.00000 0.03350 Na 0
Mg1 0.50000 0.00000 0.50000 1.00000 0.02630 Mg 0
V1 0.83596 0.74497 0.75465 1.00000 0.02424 V 0
V2 0.18295 0.84113 0.79384 1.00000 0.02460 V 0
V3 0.03857 0.76811 0.99849 1.00000 0.01924 V 0
V4 0.81256 0.94733 0.97807 1.00000 0.01611 V 0
V5 0.97200 0.02589 0.77571 1.00000 0.01931 V 0
O1 0.70360 0.63652 0.66035 1.00000 0.03970 O 0
O2 0.70196 0.82217 0.86861 1.00000 0.02360 O 0
O3 0.82631 0.88103 0.69383 1.00000 0.02520 O 0
O4 0.01290 0.72617 0.69917 1.00000 0.02970 O 0
O5 0.88645 0.67025 0.87581 1.00000 0.02390 O 0
O6 0.83030 0.06848 0.89225 1.00000 0.01870 O 0
O7 0.13044 0.96593 0.72610 1.00000 0.02480 O 0
O8 0.18995 0.75544 0.90835 1.00000 0.02570 O 0
O9 0.89011 0.85207 0.07876 1.00000 0.01690 O 0
O10 0.94441 0.11931 0.69616 1.00000 0.02910 O 0
O11 0.32200 0.80842 0.72721 1.00000 0.03740 O 0
O12 0.06696 0.67647 0.07938 1.00000 0.03040 O 0
O13 0.00329 0.90959 0.90089 1.00000 0.01700 O 0
O14 0.30389 0.99325 0.93135 1.00000 0.02350 O 0
OW1 0.51340 0.37056 0.63290 1.00000 0.04480 O 0
H1A 0.52100 0.29680 0.60300 1.00000 0.05400 H 0
H1B 0.57800 0.39700 0.69760 1.00000 0.05400 H 0
OW2 0.30090 0.55030 0.59170 1.00000 0.05530 O 0
H2A 0.21900 0.53500 0.53900 1.00000 0.06600 H 0
H2B 0.30600 0.62000 0.64300 1.00000 0.06600 H 0
OW3 0.14310 0.21150 0.55469 1.00000 0.04370 O 0
H3A 0.12000 0.19300 0.47910 1.00000 0.05200 H 0
H3B 0.06400 0.18200 0.57900 1.00000 0.05200 H 0
OW4 0.06450 0.45930 0.76860 1.00000 0.05770 O 0
H4A 0.02300 0.41900 0.81200 1.00000 0.06900 H 0
H4B 0.05200 0.53240 0.79700 1.00000 0.06900 H 0
OW5 0.42970 0.61851 0.86666 1.00000 0.03680 O 0
H5A 0.36500 0.66100 0.88400 1.00000 0.04400 H 0
H5B 0.50500 0.67400 0.86600 1.00000 0.04400 H 0
OW6 0.33930 0.30988 0.85774 1.00000 0.03490 O 0
H6A 0.26700 0.26400 0.87500 1.00000 0.04200 H 0
H6B 0.39900 0.26200 0.84800 1.00000 0.04200 H 0
OW7 0.68970 0.45484 0.87850 1.00000 0.04150 O 0
H7A 0.74800 0.52330 0.88300 1.00000 0.05000 H 0
H7B 0.74700 0.41500 0.90700 1.00000 0.05000 H 0
OW8 0.63470 0.14362 0.64575 1.00000 0.04040 O 0
H8A 0.60500 0.14400 0.71170 1.00000 0.04800 H 0
H8B 0.72970 0.15500 0.64500 1.00000 0.04800 H 0
OW9 0.31200 0.03070 0.57329 1.00000 0.04280 O 0
H9A 0.26700 0.00300 0.62300 1.00000 0.05100 H 0
H9B 0.27400 0.09300 0.57600 1.00000 0.05100 H 0
OW10 0.46470 0.13222 0.41227 1.00000 0.03390 O 0
H10A 0.52300 0.14200 0.36400 1.00000 0.04100 H 0
H10B 0.37530 0.12300 0.37600 1.00000 0.04100 H 0
OW11 0.54280 0.14010 0.86016 1.00000 0.04010 O 0
H11A 0.47300 0.09000 0.87700 1.00000 0.04800 H 0
H11B 0.62300 0.13200 0.89800 1.00000 0.04800 H 0
Wat12A 0.87750 0.34730 0.53850 0.26000 0.10200 O 2
Wat12B 0.96430 0.43800 0.52290 0.65000 0.09000 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
;
2023-05-10T18:55:13+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 0018460
