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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/9/00/76/9007646.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_9007646
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: 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        'West Kimberley, Australia'
_chemical_formula_sum            'Ba0.1 Fe0.52 K0.66 Mg0.12 Na0.02 O8 Ti3.36'
_chemical_name_mineral           Priderite
_space_group_IT_number           87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.139
_cell_length_b                   10.139
_cell_length_c                   2.9664
_cell_formula_units_Z            2
_cell_volume                     304.944
_database_code_amcsd             0009757
_exptl_crystal_density_diffrn    3.930
_cod_original_formula_sum        'K.66 Ba.1 Na.02 (Ti3.36 Fe.52 Mg.12) O8'
_cod_database_code               9007646
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,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
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,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 0.02140 0.02140 0.03600 0.00000 0.00000 0.00000
Ba 0.01300 0.01300 0.07600 0.00000 0.00000 0.00000
Ti4+ 0.00780 0.00990 0.00590 0.00000 0.00000 -0.00170
Fe3+ 0.00780 0.00990 0.00590 0.00000 0.00000 -0.00170
Mg 0.00780 0.00990 0.00590 0.00000 0.00000 -0.00170
O1 0.00590 0.00640 0.00630 0.00000 0.00000 -0.00010
O2 0.00460 0.01040 0.00670 0.00000 0.00000 -0.00010
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 0.03000 0.33000 0.02600
Ba 0.00000 0.00000 0.18000 0.05000 0.02400
Na 0.00000 0.00000 0.50000 0.02000 0.01000
Ti4+ 0.85138 0.33235 0.00000 0.84000 0.00760
Fe3+ 0.85138 0.33235 0.00000 0.13000 0.00760
Mg 0.85138 0.33235 0.00000 0.03000 0.00760
O1 0.65498 0.29604 0.00000 1.00000 0.00620
O2 0.04076 0.33441 0.00000 1.00000 0.00680
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009757
