#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002569.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_2002569
_chemical_name_systematic          'Nickel scandium borate oxide'
_chemical_name_mineral             'Warwickite'
loop_
_publ_author_name
  'Bluhm, K'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    585
_journal_year                      1990
_journal_page_first                87
_journal_page_last                 92
_cell_length_a                     9.415(3)
_cell_length_b                     3.173(1)
_cell_length_c                     9.461(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       282.6
_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
  Ni2+   2.000
  Sc3+   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 c 0.3828(1) 0.75 0.5705(1) 0.5  0 d
  Sc1   Sc3+   4 c 0.3828(1) 0.75 0.5705(1) 0.5  0 d
  Ni2   Ni2+   4 c 0.3972(1) 0.75 0.1939(1) 0.5  0 d
  Sc2   Sc3+   4 c 0.3972(1) 0.75 0.1939(1) 0.5  0 d
  B1    B3+    4 c 0.3295(9) 0.75 0.8788(9) 1.  0 d
  O1    O2-    4 c 0.4759(6) 0.75 0.8650(6) 1.  0 d
  O2    O2-    4 c 0.2495(5) 0.75 0.7541(6) 1.  0 d
  O3    O2-    4 c 0.2671(6) 0.75 0.0087(6) 1.  0 d
  O4    O2-    4 c 0.4898(5) 0.75 0.3832(6) 1.  0 d
_refine_ls_R_factor_all            0.043
_cod_database_code 2002569