#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/43/9014361.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_9014361
loop_
_publ_author_name
'Fanchon, E.'
'Hodeau, J.'
'Vicat, J.'
'Watts, J.'
_publ_section_title
;
 Three-dimensional/one-dimensional transition in the Cs⁺ sublattice of
 the mixed valence CsTi8O16 hollandite: structuresat 297 and 673K
 _cod_database_code 1008513
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              88
_journal_page_last               100
_journal_paper_doi               10.1016/0022-4596(91)90245-D
_journal_volume                  92
_journal_year                    1991
_chemical_formula_sum            'Cs0.53 O8 Ti4'
_space_group_IT_number           88
_symmetry_space_group_name_Hall  'I 4bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.524
_cell_length_b                   14.524
_cell_length_c                   5.936
_cell_formula_units_Z            8
_cell_volume                     1252.179
_database_code_amcsd             0016406
_exptl_crystal_density_diffrn    4.138
_cod_duplicate_entry             1008513
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'Cs.53 Ti4 O8'
_cod_database_code               9014361
_amcsd_formula_title             'Cs1.062 O16 Ti8'
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2+y,1/2-x,1/2-z
+y,-x,-z
-y,1/2+x,1/4+z
1/2-y,+x,3/4+z
1/2+x,y,3/4-z
+x,1/2+y,1/4-z
1/2-x,1/2-y,1/2+z
-x,-y,+z
-y,x,-z
1/2-y,1/2+x,1/2-z
1/2+y,-x,3/4+z
+y,1/2-x,1/4+z
-x,1/2-y,1/4-z
1/2-x,-y,3/4-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs1 0.00000 0.00000 0.00000 0.50900
Cs2 0.00000 0.00000 0.50000 0.14800
Cs3 0.00000 0.00000 0.05900 0.10100
Cs4 0.00000 0.00000 0.55800 0.10100
Ti1 0.25813 0.40887 0.99632 1.00000
Ti2 0.24368 0.09203 0.99582 1.00000
O1 0.18340 0.52570 -0.00480 1.00000
O2 0.35170 0.31340 0.00410 1.00000
O3 0.31680 -0.02530 -0.00420 1.00000
O4 0.14790 0.18570 0.00250 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016406
