#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/90/1009067.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_1009067
_chemical_name_systematic          'Trisamarium niobium triselenate'
_chemical_formula_structural       'Sm3 Nb (Se3 O4)'
_chemical_formula_sum              'Nb O4 Se3 Sm3'
_publ_section_title
;
Synthesis and structure determination of Sm3 Nb Se3 O4
;
loop_
_publ_author_name
  'Meerschaut, A'
  'Boyer, C'
  'Lafond, A'
  'Cario, L'
  'Rouxel, J'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    136
_journal_year                      1998
_journal_page_first                122
_journal_page_last                 126
_cell_length_a                     6.8943(4)
_cell_length_b                     7.7529(8)
_cell_length_c                     14.7644(12)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       789.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sm3+   3.000
  Nb5+   5.000
  Se2-  -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 c 0.78130(7) 0.25 0.58276(3) 1.  0 d
  Sm2   Sm3+   8 d 0.21486(5) -0.00680(4) 0.65383(3) 1.  0 d
  Nb1   Nb5+   4 c 0.82588(13) 0.75 0.56850(6) 1.  0 d
  Se1   Se2-   4 c 0.49523(15) 0.25 0.72884(7) 1.  0 d
  Se2   Se2-   4 c 0.55039(14) 0.75 0.70307(7) 1.  0 d
  Se3   Se2-   4 a 0.5 0. 0.5 1.  0 d
  O1    O2-    4 c 0.8575(10) 0.75 0.4394(5) 1.  0 d
  O2    O2-    8 d 0.8854(8) -0.0287(7) 0.6132(4) 1.  0 d
  O3    O2-    4 c 0.1323(10) 0.75 0.5694(5) 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   0.0050(2) 0. 0.00038(15) 0.0059(2) 0. 0.0059(2)
  Sm2   0.0055(2) -0.00004(10) 0.00039(10) 0.0065(2) -0.00025(10) 0.0084(2)
  Nb1   0.0059(3) 0. 0.0004(3) 0.0068(4) 0. 0.0047(3)
  Se1   0.0055(4) 0. -0.0008(3) 0.0096(4) 0. 0.0070(4)
  Se2   0.0057(4) 0. -0.0004(3) 0.0086(4) 0. 0.0074(4)
  Se3   0.0190(6) -0.0208(5) 0.0069(4) 0.0371(8) -0.0101(5) 0.0107(5)
  O1    0.009(3) 0. -0.002(2) 0.004(3) 0. 0.005(3)
  O2    0.006(2) 0.001(2) -0.004(2) 0.014(3) .000(2) 0.017(3)
  O3    0.004(3) 0. -0.001(2) 0.010(3) 0. 0.011(3)
_refine_ls_R_factor_all            0.035
_cod_database_code 1009067