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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/4/34/41/4344177.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_4344177
loop_
_publ_author_name
'Sivakumar, T.'
'Ramanujachary, K.V.'
'Ramesha, K.'
'Lofland, S.E.'
'Gopalakrishnan, J.'
'Subbanna, G.N.'
_publ_section_title
;
 2D - 3D transformation of layered perovskites through metathesis:
 synthesis of new quadruple perovskites A2 La Cu Ti3 O12 (A= Sr, Ca)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1857
_journal_page_last               1864
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Ca2 Cu La2 O12 Ti3'
_chemical_name_systematic        'Ca2 La2 Cu Ti3 O12'
_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                   3.8729
_cell_length_b                   3.8729
_cell_length_c                   15.689
_cell_volume                     235.325
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Sivakumar_INOCAJ_2004_1275.cif
_cod_data_source_block           Ca2Cu1La2O12Ti3
_cod_original_cell_volume        235.3249
_cod_original_formula_sum        'Ca2 Cu1 La2 O12 Ti3'
_cod_database_code               4344177
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
O3 O-2 0 0 0.13 1 0.0
O4 O-2 0 0.5 0 1 0.0
La1 La+3 0.5 0.5 0.1269 0.48 0.0
Ti2 Ti+4 0 0 0.255 1 0.0
Ti1 Ti+4 0 0 0.5 1 0.0
O1 O-2 0 0.5 0.5 1 0.0
La2 La+3 0.5 0.5 0.3718 0.52 0.0
Cu1 Cu+2 0 0 0 1 0.0
O5 O-2 0 0 0.381 1 0.0
Ca1 Ca+2 0.5 0.5 0.1269 0.52 0.0
Ca2 Ca+2 0.5 0.5 0.3718 0.48 0.0
O2 O-2 0 0.5 0.248 1 0.0
