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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/1/52/64/1526473.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_1526473
loop_
_publ_author_name
'Schaak, R.E.'
'Mallouk, T.E.'
_publ_section_title
;
 K Ln Ti O4 (Ln = La, Nd, Sm, Eu, Gd, Dy): a new series of
 Ruddlesden-Popper phases synthesized by ion-exchange of H Ln Ti O4
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              225
_journal_page_last               232
_journal_volume                  161
_journal_year                    2001
_chemical_formula_sum            'K O4 Sm Ti'
_chemical_name_systematic        'K Sm (Ti O4)'
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0982
_cell_length_b                   5.4115
_cell_length_c                   5.4242
_cell_volume                     384.472
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Schaak_JSSCBI_2001_1681.cif
_cod_data_source_block           K1O4Sm1Ti1
_cod_original_cell_volume        384.4722
_cod_original_formula_sum        'K1 O4 Sm1 Ti1'
_cod_database_code               1526473
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y+1/2,-z
-x,y+1/2,-z+1/2
-x,-y,-z
x,y,-z-1/2
-x,y-1/2,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
O4 O-2 0.392 0.034 0.25 0.99 0.0
K1 K+1 0.5901 0.005 0.25 0.95 0.0
O3 O-2 0.069 -0.051 0.25 1.03 0.0
Sm1 Sm+3 0.8949 0.012 0.25 0.982 0.0
O2 O-2 0.764 0.25 0 1.03 0.0
Ti1 Ti+4 0.2507 0.012 0.25 1.012 0.0
O1 O-2 0.204 0.25 0 1.04 0.0
