#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000269.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_1000269
_chemical_name_systematic
;
Caesium barium phyllo-dodecafluorotrichromate(III)
;
_chemical_formula_structural       'Cs Ba Cr3 F12'
_chemical_formula_sum              'Ba Cr3 Cs F12'
_publ_section_title
;
Crystal chemistry, plane nets and arabic mosaics: the structure of
CsBaCr~3~F~12~, a new MX~4~ network
;
loop_
_publ_author_name
  'Ferey, G'
  'Renaudin, J'
  'de Kozak, A'
  'Mary, Y'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_coden_ASTM                ZEKRDZ
_journal_volume                    189
_journal_year                      1989
_journal_page_first                181
_journal_page_last                 190
_cell_length_a                     17.184(4)
_cell_length_b                     9.886(2)
_cell_length_c                     15.037(5)
_cell_angle_alpha                  90
_cell_angle_beta                   124.32(2)
_cell_angle_gamma                  90
_cell_volume                       2109.8
_cell_formula_units_Z              8
_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
  Cs1+   1.000
  Cr3+   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 0.1290(1) 0.1300(1) 0.0007(1) 1.  0 d
  Cs1   Cs1+   8 f 0.1111(1) 0.3854(1) 0.4636(1) 1.  0 d
  Cr1   Cr3+   8 f 0.0995(1) 0.0538(2) 0.2385(1) 1.  0 d
  Cr2   Cr3+   8 f 0.2209(1) 0.3682(2) 0.2683(1) 1.  0 d
  Cr3   Cr3+   8 f 0.4056(1) 0.1843(2) 0.2714(1) 1.  0 d
  F1    F1-    8 f 0.3134(4) 0.2344(6) 0.2996(5) 1.  0 d
  F2    F1-    8 f 0.1977(4) 0.0118(6) 0.2202(6) 1.  0 d
  F3    F1-    8 f 0.1403(4) 0.2357(6) 0.2691(6) 1.  0 d
  F4    F1-    8 f 0.3742(4) 0.0031(6) 0.7626(5) 1.  0 d
  F5    F1-    8 f 0.2776(4) 0.3942(6) 0.4152(4) 1.  0 d
  F6    F1-    8 f 0.1665(4) 0.3445(7) 0.1220(5) 1.  0 d
  F7    F1-    8 f 0.0227(4) 0.0839(7) 0.0898(5) 1.  0 d
  F8    F1-    8 f 0.1732(5) 0.0122(7) 0.3845(5) 1.  0 d
  F9    F1-    8 f 0.4475(3) 0.3704(7) 0.2909(5) 1.  0 d
  F10   F1-    8 f 0.3210(4) 0.2016(6) 0.1207(5) 1.  0 d
  F11   F1-    8 f 0.4942(4) 0.1679(6) 0.4186(5) 1.  0 d
  F12   F1-    4 e 0. 0.6276(12) 0.25 1.  0 d
  F13   F1-    4 e 0. 0.1090(11) 0.25 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   0.0124(2) 0.0002(3) 0.0065(2) 0.0122(2) 0.0022(3) 0.0131(3)
  Cs1   0.0388(4) 0.0097(5) 0.0224(4) 0.0410(6) 0.0087(5) 0.0354(4)
  Cr1   0.0087(7) -0.0008(6) 0.0077(6) 0.0085(7) -0.0008(6) 0.0145(8)
  Cr2   0.0079(5) -0.0022(7) 0.0072(5) 0.0084(6) -0.0013(7) 0.0144(7)
  Cr3   0.0062(6) 0.0002(6) 0.0062(6) 0.0069(7) 0.0002(5) 0.0139(8)
  F1    0.0145(27) 0.0012(24) 0.0089(25) 0.0135(29) 0.0037(23) 0.0176(31)
  F2    0.0173(29) 0.0024(26) 0.0206(28) 0.0098(28) 0.0056(23) 0.0342(37)
  F3    0.0232(32) -0.0025(29) 0.0249(33) 0.0123(32) -0.0044(26) 0.0390(45)
  F4    0.0160(27) -0.0025(28) 0.0162(29) 0.0082(27) -0.0022(23) 0.0333(40)
  F5    0.0263(29) -0.0010(25) 0.0113(25) 0.0203(35) -0.0037(25) 0.0127(27)
  F6    0.0229(28) -0.0054(26) 0.0060(25) 0.0277(40) -0.0006(26) 0.0130(28)
  F7    0.0187(29) 0.0008(28) 0.0054(26) 0.0274(36) 0.0030(26) 0.0158(31)
  F8    0.0283(34) 0.0002(27) 0.0085(28) 0.0257(36) -0.0011(29) 0.0103(30)
  F9    0.0163(23) 0.0003(29) 0.0130(23) 0.0093(22) -0.0007(27) 0.0286(31)
  F10   0.0166(28) 0.0036(24) 0.0054(24) 0.0175(30) 0.0034(24) 0.0112(29)
  F11   0.0171(28) -0.0006(24) 0.0034(25) 0.0209(34) -0.0034(22) 0.0123(28)
  F12   0.0198(37) 0. 0.0204(37) 0.0109(36) 0. 0.0333(48)
  F13   0.0258(43) 0. 0.0348(46) 0.0156(55) 0. 0.0538(62)
_refine_ls_R_factor_all            0.034
_cod_database_code 1000269