#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009075.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
loop_
_publ_author_name
'Boyer, C'
'Deudon, C'
'Meerschaut, A'
_publ_section_title
;
Synthesis and structure determination of the new Sm2 Ti2 O5 S2 compound
;
_journal_coden_ASTM              CASCFN
_journal_name_full               'C. R. Acad. Sci. Paris, T. 1, Serie II'
_journal_page_first              93
_journal_page_last               99
_journal_volume                  2
_journal_year                    1999
_chemical_formula_structural     'Sm2 Ti2 O5 S2'
_chemical_formula_sum            'O5 S2 Sm2 Ti2'
_chemical_name_systematic        'Disamarium dititanium pentaoxide disulfide'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_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                   3.819(1)
_cell_length_b                   3.819(1)
_cell_length_c                   22.96399(500)
_cell_volume                     334.9
_refine_ls_R_factor_all          0.018
_cod_database_code               1009075
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_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)
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_type_symbol
_atom_type_oxidation_number
Sm3+ 3.000
Ti4+ 4.000
S2- -2.000
O2- -2.000
