#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1009075.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_1009075
_chemical_name_systematic          'Disamarium dititanium pentaoxide disulfide'
_chemical_formula_structural       'Sm2 Ti2 O5 S2'
_chemical_formula_sum              'O5 S2 Sm2 Ti2'
_publ_section_title
;
Synthesis and structure determination of the new Sm2 Ti2 O5 S2 compound
;
loop_
_publ_author_name
  'Boyer, C'
  'Deudon, C'
  'Meerschaut, A'
_journal_name_full                 'C. R. Acad. Sci. Paris, T. 1, Serie II'
_journal_coden_ASTM                CASCFN
_journal_volume                    2
_journal_year                      1999
_journal_page_first                93
_journal_page_last                 99
_cell_length_a                     3.819(1)
_cell_length_b                     3.819(1)
_cell_length_c                     22.96399(500)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       334.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I 4/m m m'
_symmetry_Int_Tables_number        139
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,z'
  'x,-y,z'
  '-y,x,z'
  'y,-x,z'
  'y,x,z'
  '-y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'x,-y,-z'
  '-x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '-y,-x,-z'
  'y,x,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2-y,1/2-x,1/2-z'
  '1/2+y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sm3+   3.000
  Ti4+   4.000
  S2-   -2.000
  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
  Sm1   Sm3+   4 e 0. 0. 0.16616(2) 1.  0 d
  Ti1   Ti4+   4 e 0.5 0.5 0.07811(7) 1.  0 d
  S1    S2-    4 e 0.5 0.5 0.20368(9) 1.  0 d
  O1    O2-    2 b 0.5 0.5 0. 1.  0 d
  O2    O2-    8 g 0.5 0. 0.0975(2) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Sm1   0.0018(2) 0. 0. 0.0018(2) 0. 0.00006(26)
_refine_ls_R_factor_all            0.018