#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/16/1001699.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_1001699
_chemical_name_systematic          'Tetrasodium tectooctaniobotetraphosphate(V)'
_chemical_formula_structural       'Na4 (Nb8 P4 O32)'
_chemical_formula_sum              'Na4 Nb8 O32 P4'
_publ_section_title
;
Phosphate niobium bronzes and bronzoids with the MPTBP structure: Na4
Nb8 P4 O32 and Na4-x Ax Nb7 M P4 O32 fourth members of the series Ax (P
O2)4 (Nb O3)2m
;
loop_
_publ_author_name
  'Costentin, G'
  'Borel, M M'
  'Grandin, A'
  'Leclaire, A'
  'Raveau, B'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    26
_journal_year                      1991
_journal_page_first                1051
_journal_page_last                 1057
_cell_length_a                     6.635(1)
_cell_length_b                     5.352(1)
_cell_length_c                     17.967(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90.33
_cell_angle_gamma                  90
_cell_volume                       638.0
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 1 21 1'
_symmetry_Int_Tables_number        4
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nb5+   5.000
  P5+    5.000
  Na1+   1.000
  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   Nb5+   2 a -0.0069(2) 0.25 0.12515(5) 1.  0 d
  Nb2   Nb5+   2 a 0.3396(2) 0.250(1) 0.96040(6) 1.  0 d
  Nb3   Nb5+   2 a 0.1596(2) 0.251(1) 0.46032(6) 1.  0 d
  Nb4   Nb5+   2 a 0.5065(2) 0.247(1) 0.62490(5) 1.  0 d
  P1    P5+    2 a 0.6901(5) 0.262(1) 0.8133(2) 1.  0 d
  P2    P5+    2 a 0.8091(5) 0.252(3) 0.3140(2) 1.  0 d
  Na1   Na1+   2 a 0.203(1) 0.243(4) 0.7826(4) 1.  0 d
  Na2   Na1+   2 a 0.297(1) 0.254(5) 0.2831(4) 1.  0 d
  O1    O2-    2 a 0.789(2) 0.469(3) 0.0997(8) 1.  0 d
  O2    O2-    2 a 0.881(2) 0.279(3) 0.2329(6) 1.  0 d
  O3    O2-    2 a 0.862(2) -0.036(3) 0.0975(7) 1.  0 d
  O4    O2-    2 a 0.226(3) 0.022(3) 0.1756(9) 1.  0 d
  O5    O2-    2 a 0.159(2) 0.291(3) 0.0393(8) 1.  0 d
  O6    O2-    2 a 0.142(3) 0.562(3) 0.1777(9) 1.  0 d
  O7    O2-    2 a 0.508(3) 0.296(3) 0.8634(7) 1.  0 d
  O8    O2-    2 a 0.542(2) 0.045(3) -0.0001(9) 1.  0 d
  O9    O2-    2 a 0.340(2) 0.313(3) 0.5401(8) 1.  0 d
  O10   O2-    2 a -0.007(2) 0.300(3) 0.3632(7) 1.  0 d
  O11   O2-    2 a 0.363(2) 0.029(3) 0.4041(8) 1.  0 d
  O12   O2-    2 a -0.048(2) 0.458(3) 0.4984(8) 1.  0 d
  O13   O2-    2 a 0.292(2) 0.523(3) 0.3985(7) 1.  0 d
  O14   O2-    2 a 0.615(2) 0.281(2) 0.7324(5) 1.  0 d
  O15   O2-    2 a 0.271(3) 0.025(4) 0.6719(9) 1.  0 d
  O16   O2-    2 a 0.357(3) 0.563(3) 0.6801(9) 1.  0 d
_refine_ls_R_factor_all            0.06
_cod_database_code 1001699