#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/25/2002517.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_2002517
_chemical_name_systematic          'Dinickel gallium borate dioxide'
_chemical_formula_structural       'Ni2 Ga (B O3) O2'
_chemical_formula_sum              'B Ga Ni2 O5'
_publ_section_title
;
Ein Beitrag ueber Oxometallate mit trigonal planaren B O3 Polyedern Ni2
M B O5 (M=Ga, Fe, Al, Cr)
;
loop_
_publ_author_name
  'Bluhm, K'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    582
_journal_year                      1990
_journal_page_first                15
_journal_page_last                 20
_cell_length_a                     9.200(2)
_cell_length_b                     12.154(5)
_cell_length_c                     2.986(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       333.9
_cell_formula_units_Z              4
_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
  Ga3+   3.000
  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 0.9993(1) 0.2812(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
  Ga1   Ga3+   4 g 0.2376(1) 0.1161(1) 0. 1.  0 d
  B1    B3+    4 g 0.2743(8) 0.3609(7) 0. 1.  0 d
  O1    O2-    4 g 0.1504(6) 0.9595(5) 0. 1.  0 d
  O2    O2-    4 h 0.1075(6) 0.1434(5) 0.5 1.  0 d
  O3    O2-    4 g 0.1223(6) 0.3602(5) 0. 1.  0 d
  O4    O2-    4 h 0.3845(6) 0.0776(5) 0.5 1.  0 d
  O5    O2-    4 g 0.3491(6) 0.2623(5) 0. 1.  0 d
_refine_ls_R_factor_all            0.042
_cod_database_code 2002517