#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007181.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_1007181
_chemical_name_systematic          'Diniobium cobalt tris(diphosphate)'
_chemical_formula_structural       'Nb2 Co (P2 O7)3'
_chemical_formula_sum              'Co Nb2 O21 P6'
_publ_section_title
;
Crystal data and structure of Nb~2~Co(P~2~O~7~)~3~ and
Nb~2~Mg(P~2~O~7~)~3~
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_coden_ASTM                ZEKRDZ
_journal_volume                    180
_journal_year                      1987
_journal_page_first                195
_journal_page_last                 202
_cell_length_a                     15.32(1)
_cell_length_b                     7.890(5)
_cell_length_c                     6.490(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90.76(1)
_cell_angle_gamma                  90
_cell_volume                       784.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nb5+   5.000
  Co2+   2.000
  P5+    5.000
  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+   4 e 0.16612(5) 0.0227(1) 0.4611(1) 1.  0 d
  Co1   Co2+   2 c 0. 0.5 0. 1.  0 d
  P1    P5+    4 e 0.1668(2) 0.3916(3) 0.7188(4) 1.  0 d
  P2    P5+    4 e 0.1607(2) 0.6035(3) 0.3437(4) 1.  0 d
  P3    P5+    4 e 0.0181(2) 0.8863(3) 0.8140(4) 1.  0 d
  O1    O2-    4 e 0.2589(5) 0.9226(9) 0.627(1) 1.  0 d
  O2    O2-    4 e 0.1943(5) 0.2426(9) 0.579(1) 1.  0 d
  O3    O2-    4 e 0.0809(5) 0.365(1) 0.811(1) 1.  0 d
  O4    O2-    4 e 0.1707(5) 0.5555(8) 0.579(1) 1.  0 d
  O5    O2-    4 e 0.3559(5) 0.2957(9) 0.150(1) 1.  0 d
  O6    O2-    4 e 0.2458(5) 0.076(1) 0.242(1) 1.  0 d
  O7    O2-    4 e 0.0934(5) 0.5029(9) 0.238(1) 1.  0 d
  O8    O2-    4 e 0.4162(5) 0.483(1) 0.813(1) 1.  0 d
  O9    O2-    4 e 0.4521(5) 0.220(1) 0.621(1) 1.  0 d
  O10   O2-    4 e 0.0688(5) 0.112(1) 0.304(1) 1.  0 d
  O11   O2-    2 a 0. 0. 0. 1.  0 d
_refine_ls_R_factor_all            0.043