#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002442.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_2002442
_chemical_name_systematic          'Pentanickel tin(IV) diboron oxide'
_chemical_formula_structural       'Ni5 Sn B2 O10'
_chemical_formula_sum              'B2 Ni5 O10 Sn'
_publ_section_title
;
Eine neue Verbindung vom M5 Ti B2 O10 -Typ mit geordneter
Metallverteilung: Ni5 Sn B2 O10
;
loop_
_publ_author_name
  'Bluhm, K'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften
(109,1978-)
;
_journal_volume                    120
_journal_year                      1989
_journal_page_first                85
_journal_page_last                 89
_cell_length_a                     9.302(1)
_cell_length_b                     6.089(2)
_cell_length_c                     12.280(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       695.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sn4+   4.000
  Ni2+   2.000
  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
  Sn1   Sn4+   4 c 0.2401(2) 0.25 0.6161(1) 1.  0 d
  Ni1   Ni2+   4 c 0.2398(3) 0.75 0.6145(3) 1.  0 d
  Ni2   Ni2+   4 c 0.5082(4) 0.25 0.4996(3) 1.  0 d
  Ni3   Ni2+   4 b 0. 0. 0.5 1.  0 d
  Ni4   Ni2+   8 d 0.9974(2) 0.0045(4) 0.2173(1) 1.  0 d
  B1    B3+    4 c 0.226(2) 0.25 0.358(2) 1.  0 d
  B2    B3+    4 c 0.217(3) 0.75 0.359(2) 1.  0 d
  O1    O2-    8 d 0.396(1) 0.998(2) 0.143(1) 1.  0 d
  O2    O2-    8 d 0.388(1) 0.492(2) 0.577(1) 1.  0 d
  O3    O2-    4 c 0.877(2) 0.25 0.140(1) 1.  0 d
  O4    O2-    4 c 0.872(2) 0.75 0.142(1) 1.  0 d
  O5    O2-    4 c 0.150(2) 0.25 0.261(2) 1.  0 d
  O6    O2-    4 c 0.148(2) 0.75 0.265(2) 1.  0 d
  O7    O2-    4 c 0.650(1) 0.25 0.043(1) 1.  0 d
  O8    O2-    4 c 0.648(2) 0.75 0.041(2) 1.  0 d
_refine_ls_R_factor_all            0.058