#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008452.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_1008452
_chemical_name_systematic          'Potassium gadolinium fluoride (0.3/0.7/2.5)'
_chemical_formula_structural       'K0.265 Gd0.735 F2.47'
_chemical_formula_sum            'F2.47 Gd0.735 K0.265'
_[local]_cod_chemical_formula_sum_orig 'F2.47 Gd.735 K.265'
_publ_section_title
;
Structure cristalline de K~0.265~Gd~0.735~ F~2.47~
;
loop_
_publ_author_name
  'Le=Fur, Y'
  'Aleonard, S'
  'Gorius, M F'
  'Roux, M T'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_coden_ASTM                ZEKRDZ
_journal_volume                    182
_journal_year                      1988
_journal_page_first                281
_journal_page_last                 290
_cell_length_a                     11.652(4)
_cell_length_b                     8.152(2)
_cell_length_c                     32.57(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3093.7
_cell_formula_units_Z              64
_symmetry_space_group_name_H-M     'I m m m'
_symmetry_Int_Tables_number        71
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  '-x,y,-z'
  '-x,-y,z'
  '-x,-y,-z'
  '-x,y,z'
  'x,-y,z'
  'x,y,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2+x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Gd3+   3.000
  K1+    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
  Gd1   Gd3+   8 l 0. 0.2561(1) 0.06620(2) 1.  0 d
  Gd2   Gd3+   8 l 0. 0.2565(1) 0.43885(2) 1.  0 d
  Gd3   Gd3+   8 l 0. 0.2579(1) 0.30861(3) 1.  0 d
  Gd4   Gd3+   8 l 0. 0.24452(9) 0.18712(3) 1.  0 d
  Gd5   Gd3+   4 e 0.2525(1) 0. 0. 1.  0 d
  Gd6   Gd3+   8 m 0.2558(1) 0. 0.37173(3) 1.  0 d
  Gd7   Gd3+   8 m 0.2441(2) 0. 0.25519(7) 0.38  0 d
  K1    K1+    8 m 0.2441(2) 0. 0.25519(7) 0.62  0 d
  K2    K1+    8 m 0.2601(5) 0. 0.1240(1) 1.  0 d
  K3    K1+    4 f 0.2415(6) 0.5 0. 1.  0 d
  F1    F1-    8 m 0.387(1) 0. 0.1958(4) 1.  0 d
  F2    F1-    4 i 0. 0. 0.2758(8) 1.  0 d
  F3    F1-   16 o 0.1705(9) 0.174(1) 0.0445(3) 1.  0 d
  F4    F1-    8 m 0.1057(9) 0.5 0.1819(3) 1.  0 d
  F5    F1-    8 n 0.615(1) 0.224(1) 0. 1.  0 d
  F6    F1-    8 m 0.386(1) 0. 0.0566(3) 1.  0 d
  F7    F1-    4 i 0.5 0.5 0.0405(6) 1.  0 d
  F8    F1-    4 i 0. 0. 0.0919(7) 1.  0 d
  F9    F1-    8 m 0.109(1) 0. 0.1869(6) 1.  0 d
  F10   F1-   16 o 0.3307(9) 0.327(1) 0.0866(2) 1.  0 d
  F11   F1-   16 o 0.3867(9) 0.233(1) 0.3718(2) 1.  0 d
  F12   F1-    8 m 0.108(1) 0.5 0.0722(3) 1.  0 d
  F13   F1-   16 o 0.113(1) 0.268(1) 0.2431(2) 1.  0 d
  F14   F1-    4 g 0. 0.339(3) 0. 1.  0 d
  F15   F1-   16 o 0.316(1) 0.329(1) 0.1769(4) 1.  0 d
  F16   F1-    8 l 0.5 0.162(2) 0.1268(4) 1.  0 d
  F17   F1-    4 i 0. 0. 0.3523(8) 1.  0 d
  F18   F1-    2 a 0. 0. 0. 1.  0 d
_refine_ls_R_factor_all            0.04