#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010055.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_1010055
_chemical_name_systematic          'Nickel bromide'
_chemical_formula_structural       '(Ni Br2)0.3333'
_chemical_formula_sum            'Br0.6666 Ni0.3333'
_[local]_cod_chemical_formula_sum_orig 'Br.6666 Ni.3333'
_publ_section_title
;
Die Kristallstruktur des Nickelbromids und -jodids
;
loop_
_publ_author_name                  'Ketelaar, J A A'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    88
_journal_year                      1934
_journal_page_first                26
_journal_page_last                 34
_cell_length_a                     2.110(5)
_cell_length_b                     2.110(5)
_cell_length_c                     6.08(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       23.4
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 6/m'
_symmetry_Int_Tables_number        175
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,z'
  'y,y-x,z'
  'x-y,x,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'x,y,-z'
  '-y,x-y,-z'
  'y-x,-x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ni2+   2.000
  Br1-  -1.000
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+   1 a 0. 0. 0. 0.333  0 d
  Br1   Br1-   2 e 0. 0. 0.258 0.333  0 d