#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/64/1526470.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_1526470
loop_
_publ_author_name
'Schaak, R.E.'
'Mallouk, T.E.'
_publ_section_title
;
 Synthesis, proton exchange, and topochemical dehydration of new
 Ruddlesden-Popper tantalates and titanotantalates
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              46
_journal_page_last               54
_journal_volume                  155
_journal_year                    2000
_chemical_formula_sum            'Ca2.08 H2.88 K1.88 O11.44 Ta2 Ti0.93'
_chemical_name_systematic        'K1.88 Ca2.08 Ta2 Ti0.93 O10 (H2 O)1.44'
_space_group_IT_number           123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.8903
_cell_length_b                   3.8903
_cell_length_c                   16.709
_cell_volume                     252.881
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Schaak_JSSCBI_2000_75.cif
_cod_data_source_block           H2.88Ca2.08K1.88O11.44Ta2Ti0.93
_cod_original_cell_volume        252.8813
_cod_original_formula_sum        'H2.88 Ca2.08 K1.88 O11.44 Ta2 Ti0.93'
_cod_database_code               1526470
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z
-y,-x,z
x,-y,z
y,x,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
O5 O-2 0.21 0 0.5 0.41 0.0
Ti2 Ti+4 0 0 0.2444 0.35 0.0
O3 O-2 0 0.5 0.232 1 0.0
Ti1 Ti+4 0 0 0 0.29 0.0
O2 O-2 0 0 0.106 0.95 0.0
Ta1 Ta+5 0 0 0 0.653 0.0
O4 O-2 0 0 0.365 0.96 0.0
Ca1 Ca+2 0.5 0.5 0.119 1.04 0.0
K1 K+1 0.5 0.5 0.381 0.94 0.0
Ta2 Ta+5 0 0 0.2444 0.676 0.0
O1 O-2 0 0.5 0 0.99 0.0
