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#$Date: 2016-03-22 12:44:20 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178961 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/90/4119067.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_4119067
loop_
_publ_author_name
'Woodward, P.M.'
'Bhuvanesh, N.S.P.'
_publ_section_title
;
 Thermally induced A' - A site exchange in novel layered perovskitesAg2
 (Ca1.5 M3 O10) (M = Nb, Ta)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14294
_journal_page_last               14295
_journal_paper_doi               10.1021/ja027805m
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'Ag2 Ca1.5 Nb3 O10'
_chemical_name_systematic        '(Ag1.1 Ca0.9) (Ca0.6 Ag0.9 Nb3 O10)'
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8994
_cell_length_b                   3.8994
_cell_length_c                   29.015
_cell_volume                     441.182
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            silver2-3_34.cif
_cod_data_source_block           Ag2Ca1.5Nb3O10
_cod_original_cell_volume        441.1824
_cod_database_code               4119067
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
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
y+1/2,x+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
Nb2 Nb+5 0 0 0.1418 1 0.0
Nb1 Nb+5 0 0 0 1 0.0
Ca1 Ca+2 0 0 0.2759 0.44 0.0
Ag1 Ag+1 0 0 0.2759 0.56 0.0
O3 O-2 0 0.5 0.1345 1 0.0
O4 O-2 0 0 0.2056 1 0.0
O1 O-2 0 0.5 0 1 0.0
Ca2 Ca+2 0 0 0.4275 0.31 0.0
Ag2 Ag+1 0 0 0.4275 0.44 0.0
O2 O-2 0 0 0.0681 1 0.0
