#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/08/9000836.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_9000836
loop_
_publ_author_name
'Araki, T.'
'Moore, P. B.'
_publ_section_title
;
 Dixenite, CuMn14Fe(OH)6(AsO3)5(SiO4)2(AsO4): Metallic [As4Cu] clusters
 in an oxide matrix
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1263
_journal_page_last               1273
_journal_volume                  66
_journal_year                    1981
_chemical_formula_sum            'As6.3 Cu0.843 Fe H6 Mg0.1 Mn12.9 O33 Si1.7'
_chemical_name_mineral           Dixenite
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.233
_cell_length_b                   8.233
_cell_length_c                   37.499
_cell_volume                     2201.236
_database_code_amcsd             0000853
_exptl_crystal_density_diffrn    4.242
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        'Mn12.9 Mg.1 Fe Cu.843 Si1.7 As6.3 O33 H6'
_cod_database_code               9000836
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mn2 0.33333 0.66667 0.00622 0.90000 Mn 0
Mg1 0.33333 0.66667 0.00622 0.10000 Mg 0
Fe1 0.00000 0.00000 0.25749 1.00000 Fe 0
Mn3 0.04080 0.26170 0.06782 1.00000 Mn 0
Mn4 0.41580 0.33590 0.12987 1.00000 Mn 0
Mn5 0.10890 0.39760 0.19230 1.00000 Mn 0
Mn6 0.42260 0.31540 0.26133 1.00000 Mn 0
Cu1 0.33333 0.66667 0.31292 0.65100 Cu 0
Cu2 0.33333 0.66667 0.00300 0.19200 Cu 0
Si1 0.66667 0.33333 0.18792 0.86000 Si 0
As1 0.66667 0.33333 0.18792 0.14000 As 0
Si2 0.00000 0.00000 0.14620 0.60000 Si 0
As2 0.00000 0.00000 0.14620 0.40000 As 0
Si3 0.33333 0.66667 0.11357 0.24000 Si 0
As3 0.33333 0.66667 0.11357 0.76000 As 0
As4 0.66667 0.33333 0.06992 1.00000 As 0
As5 0.33333 0.66667 0.25062 1.00000 As 0
As6 0.08854 0.37369 0.31589 1.00000 As 0
O1 0.00000 0.00000 0.10190 1.00000 O 0
O2 0.33333 0.66667 0.15840 1.00000 O 0
O3 0.66667 0.33333 0.23110 1.00000 O 0
O4 0.08990 0.44440 0.02120 1.00000 O 0
O5 0.46980 0.16590 0.09490 1.00000 O 0
O6 0.28370 0.45450 0.09880 1.00000 O 0
O7 0.16550 0.20810 0.16170 1.00000 O 0
O8 0.51940 0.12770 0.17070 1.00000 O 0
O9 0.36900 0.50100 0.22770 1.00000 O 0
O10 0.14680 0.22720 0.29050 1.00000 O 0
O11 0.46080 0.11850 0.29560 1.00000 O 0
O-H12 0.21400 0.17910 0.03750 1.00000 O 1
O-H13 0.23520 0.08140 0.22710 1.00000 O 1
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
;
2023-05-10T18:46:47+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
;
2024-08-02T12:19:50+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH12' -> 'O-H12'
'OH13' -> 'O-H13'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000853
