#------------------------------------------------------------------------------
#$Date: 2015-09-12 20:34:15 +0200 (Sat 12 de Sep de 2015) $
#$Revision: 156236 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/09/1530989.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1530989
loop_
_publ_author_name
'Weber, H.P.'
'Schultz, H.'
_publ_section_title
;
 Ionic conduction in one dimension: A structural study of the hollandite
 K1.54 Mg0.77 Ti7.23 O16 over the range 133< T< 919 K
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              475
_journal_page_last               484
_journal_volume                  85
_journal_year                    1986
_chemical_formula_sum            'K1.58 Mg0.77 O16 Ti7.23'
_chemical_name_systematic        'K1.58 (Mg.77 Ti7.23) O16'
_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_formula_units_Z            1
_cell_length_a                   10.167
_cell_length_b                   10.167
_cell_length_c                   2.976
_cell_volume                     307.623
_citation_journal_id_ASTM        JCPSA6
_cod_data_source_file            Weber_JCPSA6_1986_1240.cif
_cod_data_source_block           K1.58Mg0.77O16Ti7.23
_cod_original_cell_volume        307.6228
_cod_database_code               1530989
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O2 O-2 0.54039 0.16581 0 1 0.0
O1 O-2 0.15535 0.20498 0 1 0.0
Ti1 Ti+4 0.35064 0.16722 0 0.903 0.0
K2 K+1 0 0 0 0.01 0.0
K1 K+1 0 0 0.5 0.78 0.0
Mg1 Mg+2 0.35064 0.16722 0 0.097 0.0
