#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/14/1001447.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_1001447
_chemical_name_systematic          'Tetrasodium niobium phosphate (4/8/6)'
_chemical_formula_structural       'Na4 Nb8 (P6 O35)'
_chemical_formula_sum              'Na4 Nb8 O35 P6'
_publ_section_title
;
A niobium phosphate bronze closely related to the tungsten phosphate
bronzes family: Na~4~Nb~8~P~6~O~35~
;
loop_
_publ_author_name
  'Benabbas, A'
  'Borel, M M'
  'Grandin, A'
  'Leclaire, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    89
_journal_year                      1990
_journal_page_first                75
_journal_page_last                 82
_cell_length_a                     8.4992(7)
_cell_length_b                     15.3390(8)
_cell_length_c                     10.5913(9)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1380.8
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P b a m'
_symmetry_Int_Tables_number        55
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nb4+   4.500
  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   Nb4+   8 i 0.09915(9) 0.10776(5) 0.18127(7) 1.  0 d
  Nb2   Nb4+   4 h 0.0776(1) 0.42436(8) 0.5 1.  0 d
  Nb3   Nb4+   8 i -0.0016(3) 0.4877(1) 0.1735(1) 0.5  0 d
  P1    P5+    4 h 0.1972(4) 0.0928(2) 0.5 1.  0 d
  P2    P5+    8 i 0.2122(3) 0.3218(2) 0.2336(2) 1.  0 d
  Na1   Na1+   4 h 0.4102(8) 0.2916(4) 0.5 1.  0 d
  Na2   Na1+   4 g 0.441(1) 0.2103(6) 0. 1.  0 d
  O1    O2-    4 g 0.075(1) 0.1178(5) 0. 1.  0 d
  O2    O2-    8 i 0.1074(7) 0.1223(4) 0.3809(5) 1.  0 d
  O3    O2-    8 i 0.200(1) 0.2237(7) 0.184(1) 0.5  0 d
  O4    O2-    8 i 0.133(1) 0.2460(8) 0.177(1) 0.5  0 d
  O5    O2-    8 i 0.391(1) 0.3158(7) 0.209(1) 0.5  0 d
  O6    O2-    8 i 0.372(1) 0.3510(8) 0.207(1) 0.5  0 d
  O7    O2-    8 i 0.285(1) 0.0484(7) 0.176(1) 0.5  0 d
  O8    O2-    8 i 0.316(1) 0.0890(7) 0.179(1) 0.5  0 d
  O9    O2-    8 i 0.036(1) -0.0073(8) 0.1976(9) 0.5  0 d
  O10   O2-    4 f 0. 0.5 0.3571(8) 1.  0 d
  O11   O2-    4 h 0.364(1) 0.1384(6) 0.5 1.  0 d
  O12   O2-    8 i 0.1761(7) 0.3292(4) 0.3744(6) 1.  0 d
  O13   O2-    4 h 0.221(1) -0.0066(6) 0.5 1.  0 d
  O14   O2-    2 c 0. 0.5 0. 1.  0 d
  O15   O2-    8 i 0.087(2) 0.3736(8) 0.163(1) 0.5  0 d
  O16   O2-    8 i 0.141(1) 0.4025(7) 0.162(1) 0.5  0 d
_refine_ls_R_factor_all            0.036
_cod_database_code 1001447
_journal_paper_doi 10.1016/0022-4596(90)90295-9