#------------------------------------------------------------------------------
#$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $
#$Revision: 903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011333.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_9011333
loop_
_publ_author_name
'Michiue, Y.'
_publ_section_title
;
 Probability density analyses of guest ions in hollandite AxMgx/2Ti8-x/2O16
 (A = K, Rb)
 Locality: synthetic
 Sample: 7
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              577
_journal_page_last               583
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'Mg0.375 O8 Rb0.751 Ti3.625'
_chemical_name_mineral           Hollandite
_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                   10.2052
_cell_length_b                   10.2052
_cell_length_c                   2.9717
_cell_volume                     309.491
_[local]_cod_data_source_file    09104.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Rb.751 (Ti3.625 Mg.375) O8'
loop_
_symmetry_equiv_pos_as_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Rb1 0.00000 0.00000 0.50000 0.25100 0.02290
Rb2 0.00000 0.00000 0.32660 0.25000 0.02180
Ti1 0.34990 0.16657 0.00000 0.90620 0.00739
Mg1 0.34990 0.16657 0.00000 0.09380 0.00739
O1 0.15623 0.20686 0.00000 1.00000 0.00663
O2 0.53975 0.16621 0.00000 1.00000 0.00818
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
Rb1 0.01840 0.01840 0.03200 0.00000 0.00000 0.00000
Rb2 0.01200 0.01200 0.04120 0.00000 0.00000 0.00000
Ti1 0.00773 0.00865 0.00581 0.00090 0.00000 0.00000
Mg1 0.00773 0.00865 0.00581 0.00090 0.00000 0.00000
O1 0.00660 0.00680 0.00650 -0.00010 0.00000 0.00000
O2 0.00560 0.01060 0.00830 0.00020 0.00000 0.00000