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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000365.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_1000365
_chemical_name_systematic          'Trilithium thorium fluoride'
_chemical_formula_structural       'Li3 Th F7'
_chemical_formula_sum              'F7 Li3 Th'
_publ_section_title
;
Thermal study of Li3 Th F7 ionic conductor by neutron diffraction:
conduction pathways
;
loop_
_publ_author_name
  'Laligant, Y'
  'Ferey, G'
  'El=Ghozzi, M'
  'Avignant, D'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    29
_journal_year                      1992
_journal_page_first                497
_journal_page_last                 504
_cell_length_a                     6.20960(8)
_cell_length_b                     6.20960(8)
_cell_length_c                     12.9628(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       499.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 4/n c c Z'
_symmetry_Int_Tables_number        130
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,y,1/2+z'
  'x,1/2-y,1/2+z'
  '1/2-x,1/2-y,z'
  'y,x,1/2+z'
  '1/2-y,x,z'
  'y,1/2-x,z'
  '1/2-y,1/2-x,1/2+z'
  '-x,-y,-z'
  '1/2+x,-y,1/2-z'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2+y,-z'
  '-y,-x,1/2-z'
  '1/2+y,-x,-z'
  '-y,1/2+x,-z'
  '1/2+y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Th4+   4.000
  F1-   -1.000
  Li1+   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
  Th1   Th4+   4 c 0.25 0.25 0.1889(1) 1.  0 d
  F1    F1-    4 c 0.25 0.25 0.3726(2) 1.  0 d
  F2    F1-   16 g 0.1627(2) -0.0372(2) 0.0781(1) 1.  0 d
  F3    F1-    8 f 0.9364(2) 0.0636(2) 0.25 1.  0 d
  Li1   Li1+  16 g 0.3302(9) -0.0355(9) 0.4232(6) 0.75(3)  0 d
_refine_ls_R_factor_all            0.031