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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/76/9007647.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_9007647
loop_
_publ_author_name
'Post, J. E.'
'Von Dreele, R. B.'
'Buseck, P. R.'
_publ_section_title
;
 Symmetry and cation displacements in hollandites:
 structure refinements of hollandite, cryptomelane and priderite
 Locality: Chindwara, India
 Note: -1M polytype
 Note: Anisotropic displacement factors from ICSD
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1056
_journal_page_last               1065
_journal_volume                  38
_journal_year                    1982
_chemical_formula_sum            'Al0.08 Fe0.16 K0.65 Mn3.76 Na0.11 O8 Sr0.08'
_chemical_name_mineral           Cryptomelane
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.95
_cell_angle_gamma                90
_cell_length_a                   9.956
_cell_length_b                   2.8705
_cell_length_c                   9.706
_cell_volume                     277.347
_exptl_crystal_density_diffrn    4.558
_[local]_cod_chemical_formula_sum_orig
'K.65 Na.11 Sr.08 Mn3.76 Fe.16 Al.08 O8'
_cod_database_code               9007647
_amcsd_database_code             AMCSD#0009572
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,1/2-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
K 0.01700 0.07200 0.01500 0.00000 0.00150 0.00000
Na 0.02300 0.04500 0.01900 0.00000 0.01900 0.00000
Sr 0.01300 0.04500 0.00800 0.00000 0.00000 0.00000
Mn4+1 0.00560 0.00290 0.00550 0.00000 0.00070 0.00000
Mn3+1 0.00560 0.00290 0.00550 0.00000 0.00070 0.00000
Fe1 0.00560 0.00290 0.00550 0.00000 0.00070 0.00000
Al1 0.00560 0.00290 0.00550 0.00000 0.00070 0.00000
Mn4+2 0.00600 0.00280 0.00510 0.00000 0.00170 0.00000
Mn3+2 0.00600 0.00280 0.00510 0.00000 0.00170 0.00000
Fe2 0.00600 0.00280 0.00510 0.00000 0.00170 0.00000
Al2 0.00600 0.00280 0.00510 0.00000 0.00170 0.00000
O1 0.00940 0.00490 0.00720 0.00000 0.00210 0.00000
O2 0.01230 0.00500 0.00580 0.00000 0.00120 0.00000
O3 0.00820 0.00490 0.00780 0.00000 0.00130 0.00000
O4 0.00640 0.00470 0.01260 0.00000 0.00070 0.00000
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
K 0.00000 0.00000 0.00000 0.65000 0.02600
Na 0.00000 0.50000 0.00000 0.11000 0.03000
Sr 0.00000 0.18500 0.00000 0.04000 0.02000
Mn4+1 0.85145 0.00000 0.33185 0.79000 0.00440
Mn3+1 0.85145 0.00000 0.33185 0.15000 0.00440
Fe1 0.85145 0.00000 0.33185 0.04000 0.00440
Al1 0.85145 0.00000 0.33185 0.02000 0.00440
Mn4+2 0.33546 0.00000 0.15305 0.79000 0.00430
Mn3+2 0.33546 0.00000 0.15305 0.15000 0.00430
Fe2 0.33546 0.00000 0.15305 0.04000 0.00430
Al2 0.33546 0.00000 0.15305 0.02000 0.00430
O1 0.65720 0.00000 0.30190 1.00000 0.00680
O2 0.65610 0.00000 0.04200 1.00000 0.00700
O3 0.29470 0.00000 0.34990 1.00000 0.00680
O4 0.04230 0.00000 0.32490 1.00000 0.00720