#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002352.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_2002352
_chemical_name_systematic          'Pentastrontium triniobo(IV)diniobate'
_chemical_formula_structural       'Sr5 (Nb5 O16)'
_chemical_formula_sum              'Nb5 O16 Sr5'
_publ_section_title
;
Ein weiteres gemischtvalentes Oxoniobat Sr5 Nb3(IV) Nb2(V) O16
;
loop_
_publ_author_name
  'Schueckel, K'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    528
_journal_year                      1985
_journal_page_first                91
_journal_page_last                 97
_cell_length_a                     3.992(1)
_cell_length_b                     32.476(10)
_cell_length_c                     5.677(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       736.0
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P m n 21'
_symmetry_Int_Tables_number        31
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,z'
  '1/2-x,-y,1/2+z'
  '1/2+x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nb4+   4.000
  Nb5+   5.000
  Sr2+   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
  Nb1   Nb4+   2 a 0. 0.0747(3) 0.1055(25) 1.  0 d
  Nb2   Nb4+   2 a 0. 0.1569(3) 0.5759(24) 1.  0 d
  Nb3   Nb4+   2 a 0. 0.2470(4) 0.0731(32) 1.  0 d
  Nb4   Nb5+   2 a 0. 0.3379(3) 0.5674(27) 1.  0 d
  Nb5   Nb5+   2 a 0. 0.4295(3) 0.0367(25) 1.  0 d
  Sr1   Sr2+   2 a 0.5 0.0404(3) 0.6263(17) 1.  0 d
  Sr2   Sr2+   2 a 0.5 0.1578(3) 0.0783(28) 1.  0 d
  Sr3   Sr2+   2 a 0.5 0.2463(4) 0.5639(29) 1.  0 d
  Sr4   Sr2+   2 a 0.5 0.3361(3) 0.0777(24) 1.  0 d
  Sr5   Sr2+   2 a 0.5 0.4687(3) 0.5 1.  0 d
  O1    O2-    2 a 0. 0.128(2) 0.259(9) 1.  0 d
  O2    O2-    2 a 0. 0.034(2) 0.342(8) 1.  0 d
  O3    O2-    2 a 0. 0.111(2) 0.777(8) 1.  0 d
  O4    O2-    2 a 0. 0.207(2) 0.867(8) 1.  0 d
  O5    O2-    2 a 0. 0.218(2) 0.362(8) 1.  0 d
  O6    O2-    2 a 0. 0.036(2) 0.901(8) 1.  0 d
  O7    O2-    2 a 0. 0.471(2) 0.251(9) 1.  0 d
  O8    O2-    2 a 0. 0.295(2) 0.815(9) 1.  0 d
  O9    O2-    2 a 0. 0.377(2) 0.322(8) 1.  0 d
  O10   O2-    2 a 0. 0.451(2) 0.772(8) 1.  0 d
  O11   O2-    2 a 0. 0.298(2) 0.310(9) 1.  0 d
  O12   O2-    2 a 0. 0.370(2) 0.860(9) 1.  0 d
  O13   O2-    2 a 0.5 0.246(2) 0.104(8) 1.  0 d
  O14   O2-    2 a 0.5 0.163(2) 0.562(9) 1.  0 d
  O15   O2-    2 a 0.5 0.324(1) 0.582(9) 1.  0 d
  O16   O2-    2 a 0.5 0.079(1) 0.076(9) 1.  0 d
_refine_ls_R_factor_all            0.103