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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/4/12/45/4124513.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_4124513
loop_
_publ_author_name
'Rijssenbeek, J.T.'
'Malo, S.'
'Caignaert, V.'
'Poeppelmeier, K.R.'
_publ_section_title
;
 Site and oxidation-state specificity yielding dimensional control in
 perovskite ruthenates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2090
_journal_page_last               2091
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'Ca O9 Ru2 Sr3'
_chemical_name_systematic        'Sr3 Ca (Ru2 O9)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 125
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.154
_cell_length_b                   5.6891
_cell_length_c                   9.8627
_cell_volume                     788.441
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Rijssenbeek_JACSAT_2002_330.cif
_cod_data_source_block           Ca1O9Ru2Sr3
_cod_original_cell_volume        788.4412
_cod_original_formula_sum        'Ca1 O9 Ru2 Sr3'
_cod_database_code               4124513
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-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
Ca1 Ca+2 0 0.5 0.5 1 0.0
Ca2 Ca+2 0.5 0 0.5 1 0.0
O1 O-2 0.0748 0.4916 0.3759 1 0.0
O7 O-2 0.4063 0.7717 0.2832 1 0.0
O6 O-2 0.2263 0.7908 0.487 1 0.0
Ru1 Ru+5 0.1676 0.0075 0.833 1 0.0
O9 O-2 0.4295 0.2061 0.8202 1 0.0
Sr3 Sr+2 0.9135 0.5238 0.0819 1 0.0
O2 O-2 0.0963 0.8025 0.6473 1 0.0
O3 O-2 0.1089 0.2574 0.6931 1 0.0
O5 O-2 0.2508 0.2252 0.0258 1 0.0
O4 O-2 0.2715 -0.0193 0.7902 1 0.0
Ru2 Ru+5 0.3263 0.5026 0.1539 1 0.0
O8 O-2 0.3857 0.4972 0.0395 1 0.0
Sr1 Sr+2 0.246 0.5136 0.741 1 0.0
Sr2 Sr+2 0.4159 0.0363 0.0815 1 0.0
