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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/1/1007262.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_1007262
_chemical_name_systematic          'Niobium magnesium diphosphate (2.02/0.98/3)'
_chemical_formula_structural       'Nb2.02 Mg.98 (P2 O7)3'
_chemical_formula_analytical       'Nb2 Mg (P2 O7)3'
_chemical_formula_sum              'Mg.98 Nb2.02 O21 P6'
_publ_section_title
;
Crystal data and structure of Nb2 Co (P2 O7)3 and Nb2 Mg (P2 O7)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                     15.36(1)
_cell_length_b                     7.930(5)
_cell_length_c                     6.487(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90.51(1)
_cell_angle_gamma                  90
_cell_volume                       790.1
_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
  Mg2+   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 0.16598(2) 0.02093(4) 0.46321(5) 0.97  0 d
  Mg1   Mg2+   4 e 0.16598(2) 0.02093(4) 0.46321(5) 0.03  0 d
  Nb2   Nb5+   2 c 0. 0.5 0. 0.08  0 d
  Mg2   Mg2+   2 c 0. 0.5 0. 0.92  0 d
  P1    P5+    4 e 0.16720(6) 0.3920(1) 0.7168(1) 1.  0 d
  P2    P5+    4 e 0.16048(6) 0.6038(1) 0.3404(1) 1.  0 d
  P3    P5+    4 e 0.01625(6) 0.8865(1) 0.8141(1) 1.  0 d
  O1    O2-    4 e 0.2573(2) 0.9228(4) 0.6338(5) 1.  0 d
  O2    O2-    4 e 0.1918(2) 0.2425(4) 0.5786(4) 1.  0 d
  O3    O2-    4 e 0.0828(2) 0.3712(4) 0.8167(5) 1.  0 d
  O4    O2-    4 e 0.1691(2) 0.5538(4) 0.5746(4) 1.  0 d
  O5    O2-    4 e 0.3534(2) 0.2949(4) 0.1500(5) 1.  0 d
  O6    O2-    4 e 0.2480(2) 0.0727(4) 0.2468(5) 1.  0 d
  O7    O2-    4 e 0.0919(2) 0.5091(4) 0.2330(5) 1.  0 d
  O8    O2-    4 e 0.4172(2) 0.4789(4) 0.8158(5) 1.  0 d
  O9    O2-    4 e 0.4551(2) 0.2183(4) 0.6218(5) 1.  0 d
  O10   O2-    4 e 0.0706(2) 0.1105(4) 0.3007(6) 1.  0 d
  O11   O2-    2 a 0. 0. 0. 1.  0 d
_refine_ls_R_factor_all            0.023