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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/87/1528763.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_1528763
loop_
_publ_author_name
'Nishimoto, S.'
'Hoshikawa, A.'
'Harjo, S.'
'Matsuda, M.'
'Kamiyama, T.'
'Ishigaki, T.'
'Miyake, M.'
_publ_section_title
;
 Structural change in a series of protonated layered perovskite compounds,
 H Ln Ti O4 (Ln= La, Nd and Y)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1892
_journal_page_last               1897
_journal_volume                  179
_journal_year                    2006
_chemical_formula_sum            'D O4 Ti Y'
_chemical_name_systematic        'D Y (Ti O4)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.441
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.46
_cell_length_b                   5.292
_cell_length_c                   5.3628
_cell_volume                     325.224
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Nishimoto_JSSCBI_2006_1168.cif
_cod_data_source_block           D1O4Ti1Y1
_cod_original_cell_volume        325.2245
_cod_original_formula_sum        'D1 O4 Ti1 Y1'
_cod_database_code               1528763
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-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
Y1 Y+3 0.898 0.023 0.254 1 0.0
O3 O-2 0.063 0.045 0.222 1 0.0
D2 D+1 0.537 0.278 0.133 0.454 0.0
O4 O-2 0.4298 -0.01 0.305 1 0.0
O2 O-2 0.768 0.267 0.006 1 0.0
O1 O-2 0.23 0.261 0.007 1 0.0
D1 D+1 0.464 0.104 0.319 0.545 0.0
Ti1 Ti+4 0.2826 -0.008 0.246 1 0.0
