#------------------------------------------------------------------------------
#$Date: 2016-11-04 05:08:11 +0200 (Fri, 04 Nov 2016) $
#$Revision: 187796 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/44/1544459.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_1544459
loop_
_publ_author_name
'Kataoka, K.'
'Akimoto, J.'
_publ_section_title
;
 Soft chemical synthesis and crystal structure of novel hydrogen titanium
 oxide H2Ti12O25
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              710
_journal_page_last               713
_journal_volume                  124
_journal_year                    2016
_chemical_formula_sum            'H2 O25 Ti12'
_chemical_name_common            H2Ti12O25
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.244(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4485(2)
_cell_length_b                   3.74414(3)
_cell_length_c                   19.9523(5)
_cell_volume                     926.06(3)
_cod_data_source_file            H2Ti12O25.cif
_cod_data_source_block           H2Ti12O25
_cod_original_formula_sum        'H2 Ti12 O25'
_cod_database_code               1544459
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x, y, -z'
'x, -y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
H1 1.0 0.366800 0.000000 0.033600 Biso 1.000000 H
Ti1 1.0 0.730100 0.000000 0.096300 Biso 1.000000 Ti
Ti2 1.0 0.017000 0.000000 0.099100 Biso 1.000000 Ti
Ti3 1.0 0.126200 0.000000 0.764300 Biso 1.000000 Ti
Ti4 1.0 0.110600 0.000000 0.572800 Biso 1.000000 Ti
Ti5 1.0 0.579400 0.000000 0.236000 Biso 1.000000 Ti
Ti6 1.0 0.399700 0.000000 0.571300 Biso 1.000000 Ti
O1 1.0 0.000000 0.000000 0.000000 Biso 1.000000 O
O2 1.0 0.541600 0.000000 0.121500 Biso 1.000000 O
O3 1.0 0.402100 0.000000 0.230800 Biso 1.000000 O
O4 1.0 0.667500 0.000000 0.000100 Biso 1.000000 O
O5 1.0 0.874600 0.000000 0.124400 Biso 1.000000 O
O6 1.0 0.061700 0.000000 0.445300 Biso 1.000000 O
O7 1.0 0.252400 0.000000 0.558700 Biso 1.000000 O
O8 1.0 0.183800 0.000000 0.102400 Biso 1.000000 O
O9 1.0 0.410500 0.000000 0.448300 Biso 1.000000 O
O10 1.0 0.051300 0.000000 0.220800 Biso 1.000000 O
O11 1.0 0.725500 0.000000 0.210000 Biso 1.000000 O
O12 1.0 0.106800 0.000000 0.668600 Biso 1.000000 O
O13 1.0 0.588800 0.000000 0.332200 Biso 1.000000 O
