#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001511.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_1001511
_chemical_name_systematic          'Barium nickel diphosphate'
_chemical_formula_structural       'Ba Ni (P2 O7)'
_chemical_formula_sum              'Ba Ni O7 P2'
_publ_section_title
;
BaNiP~2~O~7~, a triclinic diphosphate with a modulated structure ofthe
displacive type
;
loop_
_publ_author_name
  'Riou, D'
  'Leligny, H'
  'Pham, C'
  'Labbe, P'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica B (39,1983-)'
_journal_coden_ASTM                ASBSDK
_journal_volume                    47
_journal_year                      1991
_journal_page_first                608
_journal_page_last                 617
_cell_length_a                     5.317(2)
_cell_length_b                     7.580(4)
_cell_length_c                     7.116(2)
_cell_angle_alpha                  101.26(2)
_cell_angle_beta                   84.48(3)
_cell_angle_gamma                  89.49(3)
_cell_volume                       279.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ni2+   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
  Ba1   Ba2+   2 i 0.1841(1) 0.0667(7) 0.21715(7) 0.5  0 d
  Ba2   Ba2+   2 i 0.2294(1) 0.07410(7) 0.23475(7) 0.5  0 d
  Ni1   Ni2+   2 i 0.1798(3) 0.5911(2) 0.4069(2) 0.5  0 d
  Ni2   Ni2+   2 i 0.1922(3) 0.6153(2) 0.3316(2) 0.5  0 d
  P1    P5+    2 i 0.7036(5) 0.3940(3) 0.2194(4) 0.5  0 d
  P2    P5+    2 i 0.7072(6) 0.4218(4) 0.1611(4) 0.5  0 d
  P3    P5+    2 i 0.6974(4) 0.7896(3) 0.2736(2) 1.  0 d
  O1    O2-    2 i 0.9250(9) 0.8013(6) 0.3934(6) 1.  0 d
  O2    O2-    2 i 0.446(1) 0.7959(8) 0.3970(7) 1.  0 d
  O3    O2-    2 i 0.710(1) 0.9337(9) 0.1521(7) 1.  0 d
  O4    O2-    2 i 0.729(1) 0.6008(9) 0.1276(8) 1.  0 d
  O5    O2-    2 i 0.908(2) 0.410(1) 0.303(1) 0.5  0 d
  O6    O2-    2 i 0.886(2) 0.411(1) 0.381(1) 0.5  0 d
  O7    O2-    2 i 0.772(2) 0.298(1) -0.033(1) 0.5  0 d
  O8    O2-    2 i 0.794(2) 0.242(1) 0.055(1) 0.5  0 d
  O9    O2-    2 i 0.5630(9) 0.6017(6) 0.722(1) 1.  0 d
_refine_ls_R_factor_all            0.054