#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/49/9014946.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_9014946
loop_
_publ_author_name
'Kampf, A. R.'
'Hughes, J. M.'
'Marty, J.'
'Nash, B.'
_publ_section_title
;
 Gunterite, Na4(H2O)16(H2V10O28)*6H2O, a new mineral species
 with a doubly-protonated decavanadate polyanion:
 crystal structure and descriptive mineralogy
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1243
_journal_page_last               1251
_journal_paper_doi               10.3749/canmin.49.5.1243
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source
'West Sunday mine, San Miguel County, Colorado, USA'
_chemical_formula_sum            'Ca0.44 H22 Na1.56 O25 V5'
_chemical_name_mineral           Gunterite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 130.187
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.848
_cell_length_b                   10.1889
_cell_length_c                   13.1184
_cell_volume                     2026.682
_database_code_amcsd             0018627
_exptl_crystal_density_diffrn    2.394
_cod_original_formula_sum        'Na1.56 Ca.44 V5 O25 H22'
_cod_database_code               9014946
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-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 0.31340 0.50000 0.04010 1.00000 0.06600 Na 0
Na2 0.62300 0.50000 0.34400 0.56000 0.05600 Na 0
Ca2 0.66930 0.50000 0.41300 0.44000 0.05200 Ca 0
V1 0.00000 0.33860 0.50000 1.00000 0.03370 V 0
V2 0.93435 0.50000 0.62850 1.00000 0.03680 V 0
V3 0.82092 0.50000 0.32230 1.00000 0.03670 V 0
V4 0.88655 0.34890 0.19510 1.00000 0.03920 V 0
O1 0.73380 0.50000 0.30920 1.00000 0.04500 O 0
O2 0.84540 0.50000 0.60880 1.00000 0.04600 O 0
O3 0.94940 0.23690 0.36440 1.00000 0.03700 O 0
O4 0.84770 0.50000 0.09400 1.00000 0.03900 O 0
O5 0.05040 0.50000 0.63370 1.00000 0.03300 O 0
O6 0.89770 0.62220 0.48110 1.00000 0.03300 O 0
O7 0.99950 0.63170 0.74890 1.00000 0.04100 O 0
O8 0.84910 0.23040 0.08910 1.00000 0.04800 O 0
O9 0.79910 0.36850 0.21020 1.00000 0.03700 O 0
OW1 0.41610 0.50000 0.00500 1.00000 0.07300 O 0
OW2 0.32110 0.50000 0.23690 1.00000 0.09900 O 0
OW3 0.56510 0.66500 0.20310 1.00000 0.10800 O 0
OW4 0.70110 0.67730 0.53260 1.00000 0.08400 O 0
OW5 0.52700 0.50000 0.37600 1.00000 0.22300 O 0
OW6 0.66930 0.19470 0.16830 1.00000 0.08900 O 0
OW7 0.58300 0.00000 0.02600 1.00000 0.18300 O 0
OW8 0.76000 0.50000 0.68400 1.00000 0.13400 O 0
H1A 0.39850 0.43920 0.02750 1.00000 2.00000 H 0
H2A 0.38330 0.50000 0.25300 1.00000 0.11900 H 0
H2B 0.37240 0.50000 0.32860 1.00000 0.11900 H 0
H3A 0.61070 0.68360 0.27630 1.00000 0.12900 H 0
H3B 0.54090 0.73020 0.20240 1.00000 0.12900 H 0
H4A 0.70650 0.64720 0.60030 1.00000 0.04000 H 0
H4B 0.66340 0.72690 0.53180 1.00000 0.13000 H 0
H5 0.50690 0.42890 0.37730 1.00000 0.40000 H 0
H6A 0.64330 0.27060 0.12870 1.00000 0.13000 H 0
H6B 0.72300 0.21300 0.19520 1.00000 0.27000 H 0
H7A 0.55820 0.00000 -0.05970 1.00000 0.01000 H 0
H7B 0.52590 0.00000 -0.00780 1.00000 0.07000 H 0
H8A 0.80000 0.50000 0.67000 1.00000 2.00000 H 0
H8B 0.71000 0.50000 0.60000 1.00000 2.00000 H 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
;
2023-05-10T18:55:39+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 0018627
