#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000836.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_length_a                   8.233
_cell_length_b                   8.233
_cell_length_c                   37.499
_cell_volume                     2201.236
_exptl_crystal_density_diffrn    4.242
_[local]_cod_cif_authors_sg_H-M  'R 3'
_[local]_cod_chemical_formula_sum_orig
'Mn12.9 Mg.1 Fe Cu.843 Si1.7 As6.3 O33 H6'
_cod_database_code               9000836
_amcsd_database_code             AMCSD#0000852
loop_
_symmetry_equiv_pos_as_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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn2 0.01236 0.01236 0.02850 0.00618 0.00000 0.00000
Mg1 0.01236 0.01236 0.02850 0.00618 0.00000 0.00000
Fe1 0.00721 0.00721 0.00712 0.00361 0.00000 0.00000
Mn3 0.01056 0.01313 0.01425 0.00618 0.00000 -0.00271
Mn4 0.01159 0.01571 0.01425 0.00747 -0.00135 -0.00542
Mn5 0.01082 0.01082 0.01425 0.00567 -0.00271 -0.00135
Mn6 0.00901 0.00901 0.01425 0.00489 -0.00135 0.00000
Cu1 0.00747 0.00747 0.01425 0.00386 0.00000 0.00000
Cu2 0.00979 0.00979 0.02137 0.00489 0.00000 0.00000
Si1 0.00824 0.00824 0.00712 0.00412 0.00000 0.00000
As1 0.00824 0.00824 0.00712 0.00412 0.00000 0.00000
Si2 0.00773 0.00773 0.00712 0.00386 0.00000 0.00000
As2 0.00773 0.00773 0.00712 0.00386 0.00000 0.00000
Si3 0.00747 0.00747 0.00712 0.00386 0.00000 0.00000
As3 0.00747 0.00747 0.00712 0.00386 0.00000 0.00000
As4 0.00979 0.00979 0.00712 0.00489 0.00000 0.00000
As5 0.00953 0.00953 0.00712 0.00464 0.00000 0.00000
As6 0.00901 0.01082 0.00712 0.00592 0.00000 0.00000
O1 0.01648 0.01648 0.00712 0.00824 0.00000 0.00000
O2 0.01545 0.01545 0.01425 0.00773 0.00000 0.00000
O3 0.00901 0.00901 0.00712 0.00464 0.00000 0.00000
O4 0.01854 0.01416 0.00712 0.00721 -0.00135 0.00135
O5 0.00876 0.00824 0.01425 0.00309 -0.00271 -0.00406
O6 0.01159 0.01004 0.01425 0.00773 -0.00542 -0.00271
O7 0.01030 0.00670 0.01425 0.00438 0.00000 -0.00271
O8 0.00953 0.01159 0.00712 0.00283 0.00271 -0.00135
O9 0.01288 0.01288 0.01425 0.00876 -0.00271 0.00000
O10 0.01262 0.01004 0.01425 0.00644 0.00000 -0.00271
O11 0.00695 0.00876 0.00712 0.00026 0.00135 0.00271
OH12 0.01133 0.01210 0.01425 0.00489 -0.00271 -0.00271
OH13 0.01288 0.01030 0.00712 0.00644 -0.00135 -0.00135
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn2 0.33333 0.66667 0.00622 0.90000
Mg1 0.33333 0.66667 0.00622 0.10000
Fe1 0.00000 0.00000 0.25749 1.00000
Mn3 0.04080 0.26170 0.06782 1.00000
Mn4 0.41580 0.33590 0.12987 1.00000
Mn5 0.10890 0.39760 0.19230 1.00000
Mn6 0.42260 0.31540 0.26133 1.00000
Cu1 0.33333 0.66667 0.31292 0.65100
Cu2 0.33333 0.66667 0.00300 0.19200
Si1 0.66667 0.33333 0.18792 0.86000
As1 0.66667 0.33333 0.18792 0.14000
Si2 0.00000 0.00000 0.14620 0.60000
As2 0.00000 0.00000 0.14620 0.40000
Si3 0.33333 0.66667 0.11357 0.24000
As3 0.33333 0.66667 0.11357 0.76000
As4 0.66667 0.33333 0.06992 1.00000
As5 0.33333 0.66667 0.25062 1.00000
As6 0.08854 0.37369 0.31589 1.00000
O1 0.00000 0.00000 0.10190 1.00000
O2 0.33333 0.66667 0.15840 1.00000
O3 0.66667 0.33333 0.23110 1.00000
O4 0.08990 0.44440 0.02120 1.00000
O5 0.46980 0.16590 0.09490 1.00000
O6 0.28370 0.45450 0.09880 1.00000
O7 0.16550 0.20810 0.16170 1.00000
O8 0.51940 0.12770 0.17070 1.00000
O9 0.36900 0.50100 0.22770 1.00000
O10 0.14680 0.22720 0.29050 1.00000
O11 0.46080 0.11850 0.29560 1.00000
O-H12 0.21400 0.17910 0.03750 1.00000
O-H13 0.23520 0.08140 0.22710 1.00000