#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/13/9011330.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_9011330
loop_
_publ_author_name
'Michiue, Y.'
_publ_section_title
;
 Probability density analyses of guest ions in hollandite AxMgx/2Ti8-x/2O16
 (A = K, Rb)
 Sample: 4
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              577
_journal_page_last               583
_journal_paper_doi               10.1107/S0108768107023531
_journal_volume                  63
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'K0.77 Mg0.385 O8 Ti3.615'
_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                   10.1541
_cell_length_b                   10.1541
_cell_length_c                   2.9735
_cell_formula_units_Z            2
_cell_volume                     306.585
_database_code_amcsd             0009958
_exptl_crystal_density_diffrn    3.689
_cod_original_formula_sum        'K.77 (Ti3.615 Mg.385) O8'
_cod_database_code               9011330
_amcsd_formula_title             KxMgx/2Ti8-x/2O16
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
K1 0.02920 0.02920 0.05100 0.00000 0.00000 0.00000
K2 0.01640 0.01640 0.07900 0.00000 0.00000 0.00000
Ti 0.00798 0.00865 0.00642 0.00101 0.00000 0.00000
Mg 0.00798 0.00865 0.00642 0.00101 0.00000 0.00000
O1 0.00671 0.00676 0.00709 -0.00007 0.00000 0.00000
O2 0.00577 0.01073 0.00829 0.00021 0.00000 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
K1 0.00000 0.00000 0.50000 0.31000 0.03630
K2 0.00000 0.00000 0.26600 0.23000 0.03710
Ti 0.35090 0.16763 0.00000 0.90380 0.00768
Mg 0.35090 0.16763 0.00000 0.09620 0.00768
O1 0.15535 0.20504 0.00000 1.00000 0.00686
O2 0.54050 0.16558 0.00000 1.00000 0.00827
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009958
