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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000162.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_1000162
_chemical_name_systematic          'Potassium iron fluoride (0.6/1/3)'
_chemical_formula_structural       'K0.6 Fe F3'
_chemical_formula_sum              'F3 Fe K.6'
_publ_section_title
;
Structure cristalline du bronze pseudo-quadratique K~0.6~ Fe F~3~:
Transition pyrochlore-quadratique pour les composes K M M'~6~
;
loop_
_publ_author_name
  'Hardy, A M'
  'Hardy, A M'
  'Ferey, G'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    29
_journal_year                      1973
_journal_page_first                1654
_journal_page_last                 1658
_cell_length_a                     12.750(2)
_cell_length_b                     12.637(2)
_cell_length_c                     3.986(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       642.2
_cell_formula_units_Z              10
_exptl_crystal_density_meas        3.49(2)
_symmetry_space_group_name_H-M     'P b a 2'
_symmetry_Int_Tables_number        32
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe2+   2.400
  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
  Fe1   Fe2+   2 b 0. 0.5 0.501(9) 1.  0 d
  Fe2   Fe2+   4 c 0.0763(4) 0.2135(4) 0.541(7) 1.  0 d
  Fe3   Fe2+   4 c 0.7864(4) 0.0763(4) 0.541(7) 1.  0 d
  K1    K1+    2 a 0. 0. 0. 1.  0 d
  K2    K1+    4 c 0.1729(9) 0.6729(9) 0.008(11) 1.  0 d
  F1    F1-    2 b 0. 0.5 0.030(61) 1.  0 d
  F2    F1-    4 c 0.0734(18) 0.2067(18) 0.041(23) 1.  0 d
  F3    F1-    4 c 0.2785(14) 0.7783(14) 0.549(19) 1.  0 d
  F4    F1-    4 c 0.7935(17) 0.0734(18) 0.043(22) 1.  0 d
  F5    F1-    4 c 0.3502(14) 0.0065(13) 0.580(12) 1.  0 d
  F6    F1-    4 c 0.9934(13) 0.3497(14) 0.580(12) 1.  0 d
  F7    F1-    4 c 0.1372(15) 0.0728(14) 0.527(18) 1.  0 d
  F8    F1-    4 c 0.9281(14) 0.1374(15) 0.529(18) 1.  0 d
_refine_ls_R_factor_all            0.107