#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000461.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_1000461
_chemical_name_systematic          'Caesium chromium fluoride (4/5/18.24)'
_chemical_formula_structural       'Cs4 Cr5 F18.24'
_chemical_formula_sum              'Cr5 Cs4 F18.24'
_publ_section_title
;
Structures of cesium containing fluorides, VI:The pyrochlore-related
layer structures of Cs4 Co Cr4 F18 and Cs4 Cr5 F18+x
;
loop_
_publ_author_name
  'Courbion, G'
  'de=Pape, R'
  'Knoke, G'
  'Babel, D'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    49
_journal_year                      1983
_journal_page_first                353
_journal_page_last                 361
_cell_length_a                     7.2
_cell_length_b                     7.2
_cell_length_c                     10.679
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       479.4
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P -3 m 1'
_symmetry_Int_Tables_number        164
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cs1+   1.000
  Cr3+   2.848
  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
  Cs1   Cs1+   2 c 0. 0. 0.22765(9) 1.  0 d
  Cs2   Cs1+   2 d 0.3333 0.6667 0.37306(7) 1.  0 d
  Cr1   Cr3+   2 d 0.3333 0.6667 0.71642(11) 1.  0 d
  Cr2   Cr3+   3 e 0.5 0. 0. 1.  0 d
  F1    F1-    6 i 0.20391(37) -0.20391(37) 0.03982(38) 1.  0 d
  F2    F1-    6 i 0.54121(27) -0.54121(27) 0.17326(28) 1.  0 d
  F3    F1-    6 i 0.79060(32) -0.79060(32) 0.37818(32) 1.  0 d
  F4    F1-    1 b 0. 0. 0.5 0.24(3)  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
  Cs1   0.0328(2) 0.0164(1) 0. 0.0328(2) 0. 0.0574(5)
  Cs2   0.0578(4) 0.0289(2) 0. 0.0578(4) 0. 0.0212(3)
  Cr1   0.0170(3) 0.0085(2) 0. 0.0170(3) 0. 0.0118(4)
  Cr2   0.0162(3) 0.0050(2) -0.0005(2) 0.0100(4) -0.0009(3) 0.0164(3)
  F1    0.0302(12) 0.0047(16) 0.0074(10) 0.0302(12) -0.0074(10) 0.0442(19)
  F2    0.0445(16) 0.0359(18) -0.0008(6) 0.0445(16) 0.0008(6) 0.0214(12)
  F3    0.0568(21) 0.0457(23) -0.0029(7) 0.0568(21) 0.0029(7) 0.0268(15)
_refine_ls_R_factor_all            0.045