#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/45/9014542.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_9014542
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        'Tsumeb, Namibia'
_chemical_formula_sum
'As2 Ca1.928 Fe3 H48.352 Mg Mo8 Na0.072 O61.176'
_chemical_name_mineral           Betpakdalite-CaMg
_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                 131.528
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.5336
_cell_length_b                   11.0637
_cell_length_c                   15.2559
_cell_volume                     2468.248
_database_code_amcsd             0019591
_exptl_crystal_density_diffrn    2.981
_cod_original_formula_sum        'Ca1.928 Na.072 Mg Mo8 As2 Fe3 O61.176 H48.352'
_cod_database_code               9014542
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
Ca 0.15478 -0.17861 0.48479 0.48200 0.02920 Ca 0
Na 0.15478 -0.17861 0.48479 0.01800 0.02920 Na 0
Mg 0.50000 0.00000 0.00000 1.00000 0.01520 Mg 0
Mo1 0.21485 -0.16051 0.19400 1.00000 0.00835 Mo 0
Mo2 0.37095 0.00000 0.19671 1.00000 0.00797 Mo 0
Mo3 0.37583 0.00000 0.42469 1.00000 0.01243 Mo 0
As -0.13470 0.00000 0.05865 1.00000 0.00844 As 0
Fe1 0.75000 0.75000 0.00000 1.00000 0.01106 Fe 0
Fe2 0.00000 0.00000 0.00000 1.00000 0.01209 Fe 0
O1 0.21258 0.00000 0.09237 1.00000 0.00980 O 0
O2 0.23791 0.00000 0.28512 1.00000 0.01150 O 0
O3 0.34240 -0.12493 0.10234 1.00000 0.01550 O 0
O4 0.35036 -0.11319 0.28652 1.00000 0.01300 O 0
O5 0.21873 -0.25423 0.10148 1.00000 0.01580 O 0
O6 0.09475 -0.12795 0.10119 1.00000 0.01530 O 0
O7 0.15162 -0.12422 -0.10525 1.00000 0.01820 O 0
O8 0.02891 0.00000 -0.10550 1.00000 0.01770 O 0
O9 0.37073 -0.12265 0.48874 1.00000 0.02310 O 0
O10 0.48694 0.00000 0.29210 1.00000 0.01750 O 0
O11 0.23494 -0.26014 0.29470 1.00000 0.02000 O 0
O12 0.50000 0.00000 0.50000 1.00000 0.02750 O 0
Wat1 0.46462 -0.13550 0.05700 1.00000 0.04950 O 2
Wat2 0.62820 0.00000 0.16560 1.00000 0.03890 O 2
Wat3 -0.20930 0.00000 0.22040 1.00000 0.03890 O 2
Wat4 0.12700 -0.04850 0.33880 0.52800 0.03880 O 2
Wat5 -0.10820 -0.02820 0.46070 0.51500 0.06400 O 2
Wat6 -0.29340 -0.04300 0.40600 0.54600 0.03720 O 2
Wat7 -0.23100 -0.19860 0.50530 0.49500 0.03630 O 2
Wat8 0.47700 -0.30860 0.35110 0.77000 0.06600 O 2
Wat9 0.05690 -0.23260 0.25780 0.52600 0.05800 O 2
Wat10 0.41600 -0.19780 0.69850 0.29700 0.04400 O 2
Wat11 0.51400 -0.26800 0.30600 0.15700 0.06900 O 2
Wat12 0.49220 -0.30300 0.41200 0.21000 0.07100 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
;
2023-05-10T18:55:15+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 0019591
