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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008337.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_1008337
_chemical_name_systematic
;
Calcium diniobium tetraphosphate diphosphate oxide
;
_chemical_formula_structural       'Ca Nb2 (P4 O13) (P2 O7) O'
_chemical_formula_sum              'Ca Nb2 O21 P6'
_publ_section_title
;
Crystal structure of a tetrapoly-dipolyphosphate: Ca Nb~2~ = (P~4~
O~13~) (P~2~ O~7~).
;
_publ_author_name                  'Averbuch-Pouchot, M T'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_coden_ASTM                ZAACAB
_journal_volume                    545
_journal_year                      1987
_journal_page_first                118
_journal_page_last                 124
_cell_length_a                     13.264(9)
_cell_length_b                     10.577(8)
_cell_length_c                     12.393(9)
_cell_angle_alpha                  90
_cell_angle_beta                   96.09(1)
_cell_angle_gamma                  90
_cell_volume                       1728.8
_cell_formula_units_Z              4
_exptl_crystal_density_meas        2.87
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nb5+   5.000
  Ca2+   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 h 0. 0.2452(1) 0.5 1.  0 d
  Nb2   Nb5+   4 i 0.2855(1) 0. 0.8203(1) 1.  0 d
  Ca1   Ca2+   4 i 0.2752(2) 0.5 0.8616(2) 1.  0 d
  P1    P5+    8 j 0.9405(2) 0.7372(3) 0.8974(2) 1.  0 d
  P2    P5+    8 j 0.6104(2) 0.7399(3) 0.7660(2) 1.  0 d
  P3    P5+    4 i 0.6399(3) 0.5 0.4100(3) 1.  0 d
  P4    P5+    4 i 0.8428(3) 0.5 0.5432(3) 1.  0 d
  O1    O2-    8 j 0.3700(6) 0.6695(9) 0.9304(7) 1.  0 d
  O2    O2-    8 j 0.3974(5) 0.1321(9) 0.8257(6) 1.  0 d
  O3    O2-    4 g 0. 0.669(1) 0. 1.  0 d
  O4    O2-    8 j 0.9765(6) 0.8058(8) 0.1623(7) 1.  0 d
  O5    O2-    8 j 0.0559(6) 0.2395(9) 0.6486(6) 1.  0 d
  O6    O2-    8 j 0.8495(7) 0.6378(9) 0.2013(8) 1.  0 d
  O7    O2-    8 j 0.8165(6) 0.1304(9) 0.2262(7) 1.  0 d
  O8    O2-    8 j 0.5986(6) 0.3853(8) 0.4649(7) 1.  0 d
  O9    O2-    4 i 0.8739(9) 0. 0.708(1) 1.  0 d
  O10   O2-    4 i 0.2415(9) 0.5 0.5543(9) 1.  0 d
  O11   O2-    8 j 0.9062(6) 0.3821(8) 0.5271(6) 1.  0 d
  O12   O2-    4 i 0.7016(8) 0. 0.3548(9) 1.  0 d
  O13   O2-    4 i 0.275(1) 0. 0.956(1) 1.  0 d
_refine_ls_R_factor_all            0.049