#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1000370.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_1000370
_chemical_name_systematic          'Tricaesium nonafluorodigallate'
_chemical_formula_structural       'Cs3 (Ga2 F9)'
_chemical_formula_sum              'Cs3 F9 Ga2'
_publ_section_title
;
The crystal structure of the binuclear fluorocompound Cs3 Ga2 F9
;
loop_
_publ_author_name
  'de=Kozak, A'
  'Mary, Y'
  'Gredin, P'
  'Renaudin, J'
  'Ferey, G'
  'Babel, D'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    31
_journal_year                      1994
_journal_page_first                115
_journal_page_last                 122
_cell_length_a                     10.945(2)
_cell_length_b                     10.945(2)
_cell_length_c                     14.756(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1530.8
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'P 63 c m'
_symmetry_Int_Tables_number        185
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,z'
  'x-y,-y,z'
  '-x,y-x,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  '-y,-x,1/2+z'
  'y-x,y,1/2+z'
  'x,x-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cs1+   1.000
  Ga3+   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
  Cs1   Cs1+   6 c 0.6558(2) 0. 0. 1.  0 d
  Cs2   Cs1+   6 c 0.6625(4) 0. 0.3515(1) 1.  0 d
  Cs3   Cs1+   6 c 0.3205(2) 0. 0.1814(2) 1.  0 d
  Ga1   Ga3+   2 a 0. 0. 0.5993(4) 1.  0 d
  Ga2   Ga3+   2 a 0. 0. 0.4064(3) 1.  0 d
  Ga3   Ga3+   4 b 0.3333 0.6667 0.0828(3) 1.  0 d
  Ga4   Ga3+   4 b 0.3333 0.6667 0.2759(3) 1.  0 d
  F1    F1-    6 c 0.1405(18) 0. 0.6505(10) 1.  0 d
  F2    F1-    6 c 0.8745(24) 0. 0.5047(18) 1.  0 d
  F3    F1-    6 c 0.1446(19) 0. 0.3517(11) 1.  0 d
  F4    F1-   12 d 0.1911(18) 0.5220(19) 0.3325(8) 1.  0 d
  F5    F1-   12 d 0.4619(10) 0.7987(11) 0.1803(8) 1.  0 d
  F6    F1-   12 d 0.1819(14) 0.5131(13) 0.0246(8) 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
  Cs1   0.0200(7) 0.0095(5) 0.0009(7) 0.0189(9) 0. 0.0252(8)
  Cs2   0.0207(7) 0.0100(5) -0.0072(8) 0.020(1) 0. 0.0503(11)
  Cs3   0.0184(5) 0.0082(3) -0.0004(9) 0.0165(5) 0. 0.0277(8)
  Ga1   0.0215(20) 0.0107(10) 0. 0.0215(20) 0. 0.0227(30)
  Ga2   0.0159(13) 0.0080(7) 0. 0.0159(13) 0. 0.0169(19)
  Ga3   0.0129(10) 0.0065(5) 0. 0.0129(10) 0. 0.0161(16)
  Ga4   0.0144(14) 0.0072(7) 0. 0.0144(14) 0. 0.0232(17)
  F1    0.0274(50) 0.0137(25) -0.0075(47) 0.0235(59) 0. 0.0178(59)
  F2    0.0208(60) 0.0104(30) -0.0117(70) 0.0329(97) 0. 0.0687(120)
  F3    0.0164(61) 0.0082(30) 0.0142(50) 0.0288(85) 0. 0.0168(53)
  F4    0.0256(77) 0.0114(56) -0.0039(48) 0.022(8) -0.0055(48) 0.0376(71)
  F5    0.0099(26) 0.0034(22) 0.0019(48) 0.0139(27) -0.0022(48) 0.0154(26)
  F6    0.0129(40) -0.0037(28) -0.0031(32) 0.0098(38) -0.0114(33) 0.0235(47)
_refine_ls_R_factor_all            0.03