#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002436.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_2002436
_chemical_name_systematic
;
Pentanickel zirconium tetraoxide bis(borate)
;
_chemical_formula_structural       'Ni5 Zr O4 (B O3)2'
_chemical_formula_sum              'B2 Ni5 O10 Zr'
_publ_section_title
;
Oxometallate mit inselfoermigen Bor-Einlagerungen Ni5 M B2 O10
;
loop_
_publ_author_name
  'Bluhm, K'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_volume                    147
_journal_year                      1989
_journal_page_first                133
_journal_page_last                 139
_cell_length_a                     9.312(4)
_cell_length_b                     12.328(6)
_cell_length_c                     3.060(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       351.3
_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
  Ni2+   2.000
  Zr4+   4.000
  B3+    3.000
  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
  Ni1   Ni2+   4 h 0.0019(1) 0.2832(1) 0.5 1.  0 d
  Ni2   Ni2+   2 b 0. 0. 0.5 1.  0 d
  Ni3   Ni2+   2 c 0.5 0. 0. 1.  0 d
  Ni4   Ni2+   4 g 0.2391(1) 0.1162(1) 0. 0.5  0 d
  Zr1   Zr4+   4 g 0.2391(1) 0.1162(1) 0. 0.5  0 d
  B1    B3+    4 g 0.2762(9) 0.3605(8) 0. 1.  0 d
  O1    O2-    4 g 0.1499(6) 0.9575(5) 0. 1.  0 d
  O2    O2-    4 h 0.1022(7) 0.1438(5) 0.5 1.  0 d
  O3    O2-    4 g 0.1274(7) 0.3579(6) 0. 1.  0 d
  O4    O2-    4 h 0.3887(6) 0.0756(5) 0.5 1.  0 d
  O5    O2-    4 g 0.3518(7) 0.2631(6) 0. 1.  0 d
_refine_ls_R_factor_all            0.046