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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/87/1528762.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_1528762
loop_
_publ_author_name
'Nishimoto, S.'
'Ishigaki, T.'
'Harjo, S.'
'Matsuda, M.'
'Kamiyama, T.'
'Hoshikawa, A.'
'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 Nd O4 Ti'
_chemical_name_systematic        'D Nd Ti O4'
_space_group_IT_number           129
_symmetry_space_group_name_Hall  'P 4ab 2ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n m m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7039
_cell_length_b                   3.7039
_cell_length_c                   12.0883
_cell_volume                     165.838
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Nishimoto_JSSCBI_2006_1167.cif
_cod_data_source_block           D1Nd1O4Ti1
_cod_original_cell_volume        165.8379
_cod_original_sg_symbol_Hall     '-P 4a 2a (x-1/4,y+1/4,z)'
_cod_original_formula_sum        'D1 Nd1 O4 Ti1'
_cod_database_code               1528762
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x+1/2,z
-x,-y,z
y+1/2,-x+1/2,z
x+1/2,-y+1/2,-z
y,x,-z
-x+1/2,y+1/2,-z
-y,-x,-z
-x+1/2,-y+1/2,-z
y,-x,-z
x+1/2,y+1/2,-z
-y,x,-z
-x,y,z
-y+1/2,-x+1/2,z
x,-y,z
y+1/2,x+1/2,z
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
O3 O-2 0 0.5 0.4403 1 0.0
Ti1 Ti+4 0 0.5 0.2923 1 0.0
O1 O-2 0 0 0.2507 1 0.0
O2 O-2 0 0.5 0.0745 1 0.0
D1 D+1 0.069 0.322 0.4905 0.125 0.0
Nd1 Nd+3 0 0.5 0.8856 1 0.0
