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#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000447.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_1000447
_chemical_name_systematic          'Dibarium dinickel heptafluoride chloride'
_chemical_formula_structural       'Ba2 Ni2 F7 Cl'
_chemical_formula_sum              'Ba2 Cl F7 Ni2'
_publ_section_title
;
Magnetic properties and neutron diffraction study of the chlorofluoride
series Ba2 M M' F7 Cl (M, M' = Mn, Fe, Co, Ni, Zn)
;
loop_
_publ_author_name
  'Fompeyrine, J'
  'Darriet, J'
  'Maguer, J-J'
  'Greneche, J M'
  'Courbion, G'
  'Roisnel, T'
  'Rodriguez-Carvajal, J'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    131
_journal_year                      1997
_journal_page_first                198
_journal_page_last                 214
_cell_length_a                     7.602(1)
_cell_length_b                     5.766(1)
_cell_length_c                     8.788(1)
_cell_angle_alpha                  90
_cell_angle_beta                   106.72(1)
_cell_angle_gamma                  90
_cell_volume                       368.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ni2+   2.000
  Cl1-  -1.000
  F1-   -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
  Ba1   Ba2+   2 e 0.3111(1) 0.25 0.5819(21) 1.  0 d
  Ba2   Ba2+   2 e 0.3073(11) 0.25 0.0687(21) 1.  0 d
  Ni1   Ni2+   2 e 0.8245(7) 0.25 0.7182(8) 1.  0 d
  Ni2   Ni2+   2 e 0.8152(7) 0.25 0.1795(7) 1.  0 d
  Cl1   Cl1-   2 e 0.8832(5) 0.25 0.4710(8) 1.  0 d
  F1    F1-    4 f 0.6323(7) 0.0038(10) 0.1555(14) 1.  0 d
  F2    F1-    4 f 0.0023(10) -0.0035(18) 0.8269(5) 1.  0 d
  F3    F1-    4 f 0.6340(7) 0.0066(10) 0.6561(14) 1.  0 d
  F4    F1-    2 e 0.756(1) 0.25 0.9363(12) 1.  0 d
_refine_ls_R_factor_all            0.094
_cod_database_code 1000447