#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008493.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_1008493
_chemical_name_systematic
;
Barium calcium cobalt iron(III) fluoride (2/1.2/0.8/2/14)
;
_chemical_formula_structural       'Ba2 Ca (Ca0.170 Co0.830) Fe2 F14'
_chemical_formula_sum            'Ba2 Ca1.17 Co0.83 F14 Fe2'
_[local]_cod_chemical_formula_sum_orig 'Ba2 Ca1.17 Co.83 F14 Fe2'
_publ_section_title
;
Structural and magnetic properties of 1D bimetallic chains in
Ba~2~CaCoFe~2~F~14~ and Ba~2~CaCoCr~2~F~14~
;
loop_
_publ_author_name
  'Le=Lirzin, A'
  'Quiang, X'
  'Darriet, J'
  'Soubeyroux, J L'
  'Kaiser, V'
  'Pebler, J'
  'Babel, D'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    27
_journal_year                      1990
_journal_page_first                791
_journal_page_last                 803
_cell_length_a                     13.780(4)
_cell_length_b                     5.395(1)
_cell_length_c                     14.970(2)
_cell_angle_alpha                  90
_cell_angle_beta                   91.22(3)
_cell_angle_gamma                  90
_cell_volume                       1112.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ca2+   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+   8 f 0.1919(1) 0.9537(1) 0.1200(1) 1.  0 d
  Ca1   Ca2+   4 e 0. 0.4410(2) 0.25 1.  0 d
  Ca2   Ca2+   4 b 0. 0.5 0. 0.170(9)  0 d
  Co1   Co2+   4 b 0. 0.5 0. 0.830(9)  0 d
  Fe1   Fe3+   8 f 0.3817(1) 0.4930(1) 0.1235(1) 1.  0 d
  F1    F1-    8 f 0.1614(2) 0.2088(4) 0.2786(1) 1.  0 d
  F2    F1-    8 f 0.4167(2) 0.3169(4) 0.0167(1) 1.  0 d
  F3    F1-    8 f 0.3743(2) 0.2155(5) 0.2024(2) 1.  0 d
  F4    F1-    8 f 0.3751(2) 0.2044(4) 0.5484(1) 1.  0 d
  F5    F1-    8 f 0.5104(2) 0.4113(4) 0.6579(2) 1.  0 d
  F6    F1-    8 f 0.2497(2) 0.4438(5) 0.0856(2) 1.  0 d
  F7    F1-    8 f 0.4430(2) 0.0841(5) 0.3800(1) 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   0.0096(1) 0.0016(1) -0.0002(1) 0.0131(1) -0.0010(1) 0.0134(1)
  Ca1   0.0122(4) 0. 0.0012(3) 0.0102(4) 0. 0.0084(3)
  Ca2   0.0095(3) 0.0003(2) 0.0004(2) 0.0089(3) -0.0020(2) 0.0091(3)
  Co1   0.0095(3) 0.0003(2) 0.0004(2) 0.0089(3) -0.0020(2) 0.0091(3)
  Fe1   0.0084(2) -0.0003(2) -0.0008(1) 0.0085(2) 0.0005(1) 0.0093(2)
  F1    0.0154(10) -0.0021(9) 0.0030(8) 0.0164(10) 0.0007(8) 0.0125(9)
  F2    0.0214(12) 0.0046(9) -0.0019(9) 0.0165(11) -0.0018(8) 0.0129(9)
  F3    0.0178(11) 0.0036(9) 0.0030(9) 0.0144(10) 0.0079(9) 0.0219(11)
  F4    0.0187(11) -0.0015(9) 0.0027(9) 0.0132(10) -0.0051(8) 0.0165(10)
  F5    0.0097(9) 0.0012(9) -0.0005(8) 0.0199(11) 0.0074(9) 0.0177(10)
  F6    0.0119(10) -0.0013(10) -0.0081(10) 0.0224(12) -0.0011(12) 0.0363(14)
  F7    0.0178(11) 0.0031(9) 0.0009(8) 0.0208(12) -0.0028(8) 0.0127(9)
_refine_ls_R_factor_all            0.036
_cod_database_code 1008493