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#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015405.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_9015405
loop_
_publ_author_name
'Le Bail, A.'
'Fourquet, J.'
_publ_section_title
;
 Crystal structure and thermal behaviour of H2Ti3O7: a new
 defective ramsdellite form from Li/H exchange on Li2Ti3O7
 _cod_database_code 1000112
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              75
_journal_page_last               85
_journal_paper_doi               10.1016/0025-5408(92)90045-2
_journal_volume                  27
_journal_year                    1992
_chemical_formula_sum            'H0.571 O2 Ti0.857'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.7689
_cell_length_b                   2.9212
_cell_length_c                   4.6745
_cell_formula_units_Z            4
_cell_volume                     133.396
_database_code_amcsd             0014363
_exptl_crystal_density_diffrn    3.665
_cod_original_formula_sum        'Ti.857 O2 H.571'
_cod_database_code               9015405
_amcsd_formula_title             H2Ti3O7
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti 0.13290 0.25000 0.99320 0.85710
O1 0.28500 0.25000 0.71160 1.00000
O2 0.96180 0.25000 0.22940 1.00000
H 0.51270 0.25000 0.09390 0.57140
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014363
_cod_duplicate_entry 1000112
