#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000168.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_1000168
_chemical_name_systematic          'Dibarium decafluorotriniccolate'
_chemical_formula_structural       'Ba2 Ni3 F10'
_chemical_formula_sum              'Ba2 F10 Ni3'
_publ_section_title
;
Crystal Structure and Magnetic Properties of Ba~2~ Ni~3~ F~10~
;
loop_
_publ_author_name
  'Leblanc, M'
  'Ferey, G'
  'de=Pape, R'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    33
_journal_year                      1980
_journal_page_first                317
_journal_page_last                 324
_cell_length_a                     18.542(7)
_cell_length_b                     5.958(2)
_cell_length_c                     7.821(3)
_cell_angle_alpha                  90
_cell_angle_beta                   111.92(10)
_cell_angle_gamma                  90
_cell_volume                       801.5
_cell_formula_units_Z              4
_exptl_crystal_density_meas        5.29(3)
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ni2+   2.000
  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+   4 i 0.1140(1) 0. 0.2206(1) 1.  0 d
  Ba2   Ba2+   4 i 0.2165(1) 0. 0.8141(1) 1.  0 d
  Ni1   Ni2+   4 i 0.4252(1) 0. 0.0397(2) 1.  0 d
  Ni2   Ni2+   4 i 0.3221(1) 0. 0.4829(2) 1.  0 d
  Ni3   Ni2+   4 h 0. 0.7527(3) 0.5 1.  0 d
  F1    F1-    8 j 0.1114(3) 0.2421(9) 0.5263(7) 1.  0 d
  F2    F1-    8 j 0.3505(4) 0.2379(9) 0.0257(8) 1.  0 d
  F3    F1-    4 i 0.4783(5) 0. 0.3157(10) 1.  0 d
  F4    F1-    4 i 0.3667(5) 0. 0.7549(10) 1.  0 d
  F5    F1-    4 i 0.0185(4) 0. 0.6829(10) 1.  0 d
  F6    F1-    4 i 0.2633(6) 0. 0.2177(12) 1.  0 d
  F7    F1-    4 g 0. 0.2770(13) 0. 1.  0 d
  F8    F1-    4 e 0.25 0.25 0.5 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.0078(4) 0. 0.0021(3) 0.0036(4) 0. 0.0080(4)
  Ba2   0.0087(4) 0. 0.0021(3) 0.0042(4) 0. 0.0077(4)
  Ni1   0.0061(6) 0. 0.0002(5) 0.0020(7) 0. 0.0056(7)
  Ni2   0.0056(7) 0. 0.0010(5) 0.0012(7) 0. 0.0057(7)
  Ni3   0.0064(6) 0. 0.0016(5) 0.0017(7) 0. 0.0068(7)
  F1    0.0073(23) 0.0005(20) 0.0026(18) 0.0041(25) 0.0008(19) 0.0120(23)
  F2    0.0175(23) 0.0086(22) 0.0094(19) 0.0067(25) 0.0037(19) 0.0116(23)
  F3    0.0134(36) 0. 0.0050(28) 0.0034(33) 0. 0.0072(33)
  F4    0.0099(34) 0. 0.0006(29) 0.0251(48) 0. 0.0058(35)
  F5    0.0111(36) 0. 0.0048(28) 0.0074(35) 0. 0.0074(33)
  F6    0.0159(40) 0. 0.0041(30) 0.0267(50) 0. 0.0090(35)
  F7    0.0116(32) 0. 0.0037(26) 0.0009(31) 0. 0.0113(34)
  F8    0.0127(35) 0.0036(32) 0.0084(31) 0.0076(39) -0.0017(32) 0.0266(44)
_refine_ls_R_factor_all            0.047
_cod_database_code 1000168