#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/58/9015854.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_9015854
loop_
_publ_author_name
'Kampf, A. R.'
'Mills, S. J.'
'Rumsey, M. S.'
'Dini, M.'
'Birch, W. D.'
'Spratt, J.'
'Pluth, J. J.'
'Steele, I. M.'
'Jenkins, R. A.'
'Pinch, W. W.'
_publ_section_title
;
 The heteropolymolybdate family: structural relations, nomenclature scheme and new species
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1175
_journal_page_last               1207
_journal_paper_doi               10.1180/minmag.2012.076.5.09
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source        'Chuquicamata mine, Antofagasta, Chile'
_chemical_formula_sum            'As2 Fe3 H27.12 Mo8 Na3.52 O50.56'
_chemical_name_mineral           Obradovicite-NaNa
_space_group_IT_number           53
_symmetry_space_group_name_Hall  '-P 2bc 2bc'
_symmetry_space_group_name_H-M   'P n m b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.8866
_cell_length_b                   11.0880
_cell_length_c                   15.0560
_cell_volume                     2485.183
_database_code_amcsd             0019592
_exptl_crystal_density_diffrn    2.675
_cod_original_formula_sum        'Na3.52 Mo8 Fe3 As2 O50.56 H27.12'
_cod_database_code               9015854
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2+z
x,1/2-y,1/2-z
x,-y,z
-x,y,-z
x,1/2+y,1/2-z
-x,1/2-y,1/2+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 0.00000 0.00000 0.50000 0.76000 0.08900 Na 0
Mo1 0.20915 0.65997 0.47922 1.00000 0.01298 Mo 0
Mo2 0.33768 0.50000 0.32183 1.00000 0.01254 Mo 0
Mo3 0.38399 0.50000 0.54912 1.00000 0.01694 Mo 0
Fe1 0.20109 0.75000 0.25000 1.00000 0.01480 Fe 0
Fe2 0.00000 0.50000 0.50000 1.00000 0.01550 Fe 0
As 0.09972 0.50000 0.30715 1.00000 0.01216 As 0
O1 0.19070 0.50000 0.37840 1.00000 0.01230 O 0
O2 0.24510 0.50000 0.54500 1.00000 0.01650 O 0
O3 0.29780 0.62470 0.25710 1.00000 0.01790 O 0
O4 0.33860 0.38670 0.43390 1.00000 0.01760 O 0
O5 0.19840 0.75380 0.38290 1.00000 0.01820 O 0
O6 0.09410 0.62840 0.50720 1.00000 0.01880 O 0
O7 0.10490 0.87630 0.25600 1.00000 0.02170 O 0
O8 0.00560 0.50000 0.36700 1.00000 0.02130 O 0
O9 0.38950 0.37820 0.61780 1.00000 0.03360 O 0
O10 0.44940 0.50000 0.30020 1.00000 0.02530 O 0
O11 0.23990 0.76070 0.55920 1.00000 0.02390 O 0
O12 0.50000 0.50000 0.50000 1.00000 0.02720 O 0
Wat1 0.16160 0.00000 0.44230 0.97000 0.10700 O 2
Wat2 -0.03150 0.16350 0.38620 1.00000 0.09700 O 2
Na2A 0.27200 0.75000 0.75000 0.42000 0.15800 Na 0
Na2B 0.17800 0.75000 0.75000 0.32000 0.18000 Na 0
Na3A 0.18060 0.00000 0.62000 0.52000 0.05600 Na 0
Na3B 0.21600 0.00000 0.62140 0.12000 0.01700 Na 0
Wat3 0.42970 0.18560 0.38690 0.93000 0.12100 O 2
Wat4A 0.16340 0.00000 0.79250 0.46000 0.05400 O 2
Wat4B 0.15820 0.93800 0.78890 0.28000 0.04400 O 2
Wat5 0.36000 0.00000 0.47900 0.60000 0.19000 O 2
Wat6 0.52800 0.25000 0.25000 0.33000 0.13000 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
;
2023-05-10T18:56:26+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 0019592
