#------------------------------------------------------------------------------
#$Date: 2014-07-23 10:49:31 +0100 (Wed, 23 Jul 2014) $
#$Revision: 120677 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000485.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_4000485
_journal_name_full 'Chemistry of Materials'
_journal_year    2004
_chemical_name_systematic             'Strontium copper titanium oxide'
_chemical_formula_structural          'Sr Cu3 Ti4 O12'
_chemical_formula_sum            'Cu3 O12 Sr Ti4'
_[local]_cod_chemical_formula_sum_orig 'Cu3 Sr Ti4 O12'
loop_
_publ_author_name
  'Li, J'
  'Subramanianb, M A'
  'Rosenfeldb, H D'
  'Jones, C Y'
  'Toby, B H'
  'Sleight, A W'
_pd_phase_name                        SrCu3Ti4O12
_symmetry_space_group_name_H-M        'I m -3'
_symmetry_Int_Tables_number           204
_symmetry_cell_setting                cubic
loop_
_symmetry_equiv_pos_as_xyz
        'x,y,z'
        'z,x,y'
        'y,z,x'
        'x,y,-z'
        '-z,x,y'
        'y,-z,x'
        '-z,x,-y'
        '-y,-z,x'
        'y,-z,-x'
        '-x,y,-z'
        '-z,-x,y'
        'x,-y,-z'
        '-x,-y,-z'
        '-z,-x,-y'
        '-y,-z,-x'
        '-x,-y,z'
        'z,-x,-y'
        '-y,z,-x'
        'z,-x,y'
        'y,z,-x'
        '-y,z,x'
        'x,-y,z'
        'z,x,-y'
        '-x,y,z'
        'x+1/2,y+1/2,z+1/2'
        'z+1/2,x+1/2,y+1/2'
        'y+1/2,z+1/2,x+1/2'
        'x+1/2,y+1/2,-z+1/2'
        '-z+1/2,x+1/2,y+1/2'
        'y+1/2,-z+1/2,x+1/2'
        '-z+1/2,x+1/2,-y+1/2'
        '-y+1/2,-z+1/2,x+1/2'
        'y+1/2,-z+1/2,-x+1/2'
        '-x+1/2,y+1/2,-z+1/2'
        '-z+1/2,-x+1/2,y+1/2'
        'x+1/2,-y+1/2,-z+1/2'
        '-x+1/2,-y+1/2,-z+1/2'
        '-z+1/2,-x+1/2,-y+1/2'
        '-y+1/2,-z+1/2,-x+1/2'
        '-x+1/2,-y+1/2,z+1/2'
        'z+1/2,-x+1/2,-y+1/2'
        '-y+1/2,z+1/2,-x+1/2'
        'z+1/2,-x+1/2,y+1/2'
        'y+1/2,z+1/2,-x+1/2'
        '-y+1/2,z+1/2,x+1/2'
        'x+1/2,-y+1/2,z+1/2'
        'z+1/2,x+1/2,-y+1/2'
        '-x+1/2,y+1/2,z+1/2'
_cell_length_a                        7.42757(3)
_cell_length_b                        7.42757(3)
_cell_length_c                        7.42757(3)
_cell_angle_alpha                     90.0
_cell_angle_beta                      90.0
_cell_angle_gamma                     90.0
_cell_volume                          409.769(4)
_cell_formula_units_Z                 2
_chemical_formula_weight              661.778
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sr2+   2.000
  Cu2+   2.000
  Ti4+   4.000
  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. 0.946(9)  0 d
  Cu2   Cu2+   6 b 0. 0.5 0.5 0.982(3)  0 d
  Ti2   Ti4+   6 b 0. 0.5 0.5 0.018(3)  0 d
  Ti3   Ti4+   8 c 0.25 0.25 0.25 1.  0 d
  O4    O2-   24 g 0.30509(8) 0.18135(9) 0. 1.  0 d
_cod_database_code 4000485
_journal_paper_doi 10.1021/cm048345u