#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008349.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_1008349
_chemical_name_systematic          'Caesium triytterbium decafluoride'
_chemical_formula_structural       'Cs Yb3 F10'
_chemical_formula_sum              'Cs F10 Yb3'
_publ_section_title
;
Etude par diffraction neutronique de la phase Cs~4-x~ Yb~12~ F~40-x~ (0
<= X <=1): Hypothese Structurale.
;
loop_
_publ_author_name
  'Aleonard, S'
  'Lambert, B'
  'Pannetier, J'
  'Gorius, M F'
  'Roux, M T'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    58
_journal_year                      1985
_journal_page_first                226
_journal_page_last                 232
_cell_length_a                     7.999(5)
_cell_length_b                     7.999(5)
_cell_length_c                     17.078(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       946.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Yb3+   3.000
  Cs1+   1.000
  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
  Yb1   Yb3+   6 c 0.5117(3) -0.5117(3) 0.0025(4) 1.  0 d
  Yb2   Yb3+   6 c 0.5055(4) -0.5055(4) 0.2523(4) 1.  0 d
  Cs1   Cs1+   2 a 0. 0. 0.3668(14) 1.  0 d
  Cs2   Cs1+   2 a 0. 0. 0.1320(23) 1.  0 d
  F1    F1-    6 c 0.5006(16) -0.5006(16) 0.3769(15) 1.  0 d
  F2    F1-    6 c 0.5185(8) -0.5185(8) 0.1257(10) 1.  0 d
  F3    F1-    6 c 0.2133(7) -0.2133(7) 0.0011(11) 1.  0 d
  F4    F1-    6 c 0.1645(6) -0.1645(6) 0.4988(9) 1.  0 d
  F5    F1-    6 c 0.8303(11) -0.8303(11) 0.2449(8) 1.  0 d
  F6    F1-    6 c 0.2214(10) -0.2214(10) 0.2459(11) 1.  0 d
  F7    F1-    2 b 0.3333 0.6667 0.4796(15) 1.  0 d
  F8    F1-    2 b 0.3333 0.6667 0.7858(9) 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
  Yb1   0.0067(13) 0.0056(16) 0.0021(10) 0.0067(21) -0.0021(10) 0.0085(21)
  Yb2   0.0070(13) 0.0026(17) 0.0005(5) 0.0070(13) -0.0005(5) 0.0034(19)
  Cs1   0.0418(127) 0.0209(63) 0. 0.0418(127) 0. 0.0066(137)
  Cs2   0.0298(92) 0.0149(46) 0. 0.0298(92) 0. 0.0001(70)
  F1    0.0587(57) 0.0399(64) 0.0052(14) 0.0587(57) -0.0052(14) 0.0059(47)
  F2    0.0558(49) 0.0285(55) -0.0058(30) 0.0558(49) 0.0058(30) 0.0042(42)
  F3    0.0036(21) -0.0034(26) 0.0008(29) 0.0036(21) -0.0008(29) 0.0468(52)
  F4    0.0140(37) 0.0076(37) -0.0098(25) 0.0140(37) 0.0098(25) 0.0441(74)
  F5    0.0068(34) 0.0019(39) -0.0003(18) 0.0068(34) 0.0003(18) 0.0498(75)
  F6    0.0226(44) 0.0147(51) 0.0012(25) 0.0226(44) -0.0012(25) 0.0690(92)
  F7    0.0010(28) 0.0005(14) 0. 0.0010(28) 0. 0.0821(326)
  F8    0.0312(54) 0.0156(27) 0. 0.0312(54) 0. 0.0001(48)
_refine_ls_R_factor_all            0.0538