#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000074.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_1000074
_chemical_name_systematic          'Trilithium thorium fluoride'
_chemical_formula_structural       'Li3 Th F7'
_chemical_formula_sum              'F7 Li3 Th'
_publ_section_title
;
Crystal Structure of Li~3~ Th F~7~ solved by X-Ray and Neutron
Diffraction
;
_space_group_IT_number           68
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_[local]_cod_cif_authors_sg_H-M  'C c c a Z'
loop_
_publ_author_name
  'Laligant, Y'
  'Le Bail, A'
  'Avignant, D'
  'Cousseins, J C'
  'Ferey, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    80
_journal_year                      1989
_journal_page_first                206
_journal_page_last                 212
_cell_length_a                     8.7590(2)
_cell_length_b                     8.7280(2)
_cell_length_c                     12.8956(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       985.8
_cell_formula_units_Z              8
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,1/2-y,z'
  '-x,-y,-z'
  '1/2+x,-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  'x,1/2+y,-z'
  '1/2+x,1/2+y,z'
  '-x,1/2+y,1/2+z'
  'x,-y,1/2+z'
  '1/2-x,-y,z'
  '1/2-x,1/2-y,-z'
  'x,1/2-y,1/2-z'
  '-x,y,1/2-z'
  '1/2+x,y,-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+   8 h 0.25 0. 0.1892(1) 1.  0 d
  F1    F1-    8 h 0.25 0. 0.3742(3) 1.  0 d
  F2    F1-   16 i 0.0610(4) 0.0973(4) 0.5796(4) 1.  0 d
  F3    F1-   16 i 0.1476(4) 0.3106(4) 0.4224(4) 1.  0 d
  F4    F1-    8 f 0. 0.4341(5) 0.25 1.  0 d
  F5    F1-    8 e 0.3152(5) 0.25 0.25 1.  0 d
  Li1   Li1+  16 i 0.338(1) 0.179(1) 0.423(1) 0.75(3)  0 d
  Li2   Li1+  16 i 0.056(1) 0.103(1) 0.431(1) 0.75(3)  0 d
_refine_ls_R_factor_all            0.1152
_cod_database_code 1000074