#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004516.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_9004516
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 The crystal structure of betpakdalite, and a new chemical formula:
 {Mg(H2O)6}Ca2(H2O)13[Mo8As2Fe3O36(OH)](H2O)4
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              61
_journal_page_last               66
_journal_volume                  37
_journal_year                    1999
_chemical_formula_sum            'As2 Ca2 Fe3 H73 Mg Mo8 O60'
_chemical_name_mineral           Betpakdalite
_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                 131.57
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.531
_cell_length_b                   11.061
_cell_length_c                   15.257
_cell_volume                     2465.893
_database_code_amcsd             0005591
_exptl_crystal_density_diffrn    2.994
_cod_original_cell_volume        2465.892
_cod_original_formula_sum        'Mo8 As2 Fe3 Mg Ca2 O60 H73'
_cod_database_code               9004516
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
Mo1 0.21480 -0.16070 0.19391 1.00000 0.00810 Mo 0
Mo2 0.37106 0.00000 0.19692 1.00000 0.00790 Mo 0
Mo3 0.37566 0.00000 0.42461 1.00000 0.01200 Mo 0
As -0.13451 0.00000 0.05884 1.00000 0.00830 As 0
Fe1 0.75000 0.75000 0.00000 1.00000 0.01110 Fe 0
Fe2 0.00000 0.00000 0.00000 1.00000 0.01190 Fe 0
Mg 0.50000 0.00000 0.00000 1.00000 0.02240 Mg 0
Ca 0.15590 -0.17680 0.48800 0.50000 0.03300 Ca 0
O1 0.21260 0.00000 0.09260 1.00000 0.00940 O 0
O2 0.23750 0.00000 0.28520 1.00000 0.01150 O 0
O3 0.34230 -0.12490 0.10220 1.00000 0.01530 O 0
O4 0.35050 -0.11370 0.28690 1.00000 0.01350 O 0
O5 0.21840 -0.25460 0.10120 1.00000 0.01530 O 0
O6 0.09470 -0.12790 0.10070 1.00000 0.01540 O 0
O7 0.15130 -0.12430 -0.10560 1.00000 0.01730 O 0
O8 0.02850 0.00000 -0.10660 1.00000 0.01710 O 0
O9 0.37080 -0.12290 0.48890 1.00000 0.02330 O 0
O10 0.48730 0.00000 0.29260 0.50000 0.01760 O 0
O-H10 0.48730 0.00000 0.29260 0.50000 0.01760 O 1
O11 0.23460 -0.26080 0.29400 1.00000 0.01970 O 0
O12 0.50000 0.01400 0.50000 0.50000 0.01880 O 0
Wat1 0.46570 -0.13470 0.05860 1.00000 0.04830 O 2
Wat2 0.62940 0.00000 0.16500 1.00000 0.03970 O 2
Wat3 -0.20770 0.00000 0.22160 1.00000 0.04050 O 2
Wat4 0.12770 -0.05040 0.33900 0.50000 0.03680 O 2
Wat5 -0.10560 -0.03000 0.46440 0.50000 0.06980 O 2
Wat6 -0.29510 -0.04190 0.40390 0.50000 0.03190 O 2
Wat7 -0.23350 -0.20010 0.50280 0.50000 0.03850 O 2
Wat8 0.47980 -0.30680 0.35440 1.00000 0.12140 O 2
Wat9 0.05690 -0.23070 0.25970 0.50000 0.05370 O 2
Wat10 0.41700 -0.20000 0.70200 0.25000 0.04940 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:38:12+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:35+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH10' -> 'O-H10'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005591
