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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$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
 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_paper_doi               10.1107/S0567740882004968
_journal_volume                  38
_journal_year                    1982
_chemical_compound_source        'Chindwara, India'
_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_formula_units_Z            2
_cell_volume                     277.347
_database_code_amcsd             0009758
_exptl_crystal_density_diffrn    4.558
_cod_original_formula_sum        'K.65 Na.11 Sr.08 Mn3.76 Fe.16 Al.08 O8'
_cod_database_code               9007647
loop_
_space_group_symop_operation_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_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
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009758
