#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004146.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_1004146
_chemical_name_systematic          'Strontium ruthenium oxide (4/3.05/12)'
_chemical_formula_structural       'Sr4 Ru3.05 O12'
_chemical_formula_sum              'O12 Ru3.05 Sr4'
_publ_section_title
;
Sr4 Ru3.05 O12: a new member of the hexagonal perovskite family
;
loop_
_publ_author_name
  'Renard, C'
  'Daviero-Minaud, S'
  'Huve, M'
  'Abraham, F'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    144
_journal_year                      1999
_journal_page_first                125
_journal_page_last                 135
_cell_length_a                     5.566(2)
_cell_length_b                     5.566(2)
_cell_length_c                     18.18599(500)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       487.9
_cell_formula_units_Z              2
_exptl_crystal_density_meas        5.81
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sr2+   2.000
  Ru5+   5.246
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Sr1   Sr2+   2 a 0. 0. 0. 1.  0 d
  Sr2   Sr2+   2 b 0.6667 0.3333 0.125(1) 1.  0 d
  Sr3   Sr2+   2 b 0.3333 0.6667 0.239(1) 1.  0 d
  Sr4   Sr2+   2 b 0.6667 0.3333 0.3560(8) 1.  0 d
  Ru1   Ru5+   2 b 0.3333 0.6667 0.0533(7) 1.  0 d
  Ru2   Ru5+   2 b 0.3333 0.6667 0.4292(7) 1.  0 d
  Ru3   Ru5+   2 a 0. 0. 0.1756(8) 0.50(3)  0 d
  Ru4   Ru5+   2 a 0. 0. 0.3094(8) 0.55(3)  0 d
  O1    O2-    6 c 0.518(7) 0.482 -0.002(2) 1.  0 d
  O2    O2-    6 c 0.176(4) -0.176 0.122(2) 1.  0 d
  O3    O2-    6 c 0.839(2) 0.161 0.249(2) 1.  0 d
  O4    O2-    6 c 0.166(4) -0.166 0.380(2) 1.  0 d
_refine_ls_R_factor_all            0.032