#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000201.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_1000201
_chemical_name_systematic          'Dibarium cobalt(II) iron(III) fluoride'
_chemical_formula_structural       'Ba2 Co Fe F9'
_chemical_formula_sum              'Ba2 Co F9 Fe'
_publ_section_title                'Structure Crystalline de Ba~2~ Co Fe F~9~'
loop_
_publ_author_name
  'de=Kozak, A'
  'Leblanc, M'
  'Samouel, M'
  'Ferey, G'
  'de=Pape, R'
_journal_name_full                 'Revue de Chimie Minerale'
_journal_coden_ASTM                RVCMA8
_journal_volume                    18
_journal_year                      1981
_journal_page_first                659
_journal_page_last                 666
_cell_length_a                     7.486(3)
_cell_length_b                     17.757(6)
_cell_length_c                     5.687(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90.87(10)
_cell_angle_gamma                  90
_cell_volume                       755.9
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Co2+   2.000
  Fe3+   3.000
  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 e 0.1987(4) 0.0370(2) 0.2463(6) 1.  0 d
  Ba2   Ba2+   4 e 0.4277(4) 0.2822(2) 0.2288(7) 1.  0 d
  Co1   Co2+   4 e 0.7278(8) 0.0865(4) 0.2661(13) 1.  0 d
  Fe1   Fe3+   4 e 0.9104(9) 0.3738(4) 0.2632(14) 1.  0 d
  F1    F1-    4 e 0.4099(33) 0.4143(15) 0.5066(47) 1.  0 d
  F2    F1-    4 e 0.7049(42) 0.1936(20) 0.3091(58) 1.  0 d
  F3    F1-    4 e 0.0654(37) 0.2907(17) 0.3060(55) 1.  0 d
  F4    F1-    4 e 0.7570(37) 0.4689(15) 0.2451(50) 1.  0 d
  F5    F1-    4 e 0.9190(36) 0.0797(17) 0.5083(52) 1.  0 d
  F6    F1-    4 e 0.2752(39) 0.1695(17) 0.5017(51) 1.  0 d
  F7    F1-    4 e 0.7459(42) 0.3348(18) 0.4758(56) 1.  0 d
  F8    F1-    4 e 0.5295(39) 0.0745(1) 0.0358(56) 1.  0 d
  F9    F1-    4 e 0.0672(43) 0.4254(20) 0.0579(61) 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   0.0089(28) 0.0036(14) 0.0054(199) 0.0100(28) -0.0035(17) 0.0274(31)
  Ba2   0.0082(23) -0.0006(16) 0.0038(16) 0.0065(24) 0.0005(15) 0.0423(28)
  Co1   0.0043(40) -0.0019(32) 0.0025(32) 0.0072(46) 0.0037(30) 0.0200(49)
  Fe1   0.0034(41) 0.0026(36) 0.0028(33) 0.0039(42) -0.0011(31) 0.0258(50)
_refine_ls_R_factor_all            0.089
_cod_database_code 1000201