#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000073.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_1000073
_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                     8.7885(1)
_cell_length_b                     8.7685(1)
_cell_length_c                     12.958(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       998.6
_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. 0.1889 1.  0 d
  F1    F1-    8 h 0.25 0. 0.3718(4) 1.  0 d
  F2    F1-   16 i 0.0632(4) 0.0995(5) 0.5772(2) 1.  0 d
  F3    F1-   16 i 0.1496(5) 0.3125(4) 0.4212(3) 1.  0 d
  F4    F1-    8 f 0. 0.4364(6) 0.25 1.  0 d
  F5    F1-    8 e 0.3153(6) 0.25 0.25 1.  0 d
  Li1   Li1+  16 i 0.354(2) 0.186(2) 0.431(1) 0.75  0 d
  Li2   Li1+  16 i 0.067(2) 0.099(2) 0.419(1) 0.75  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
  Th1   0.0069(1) 0.0007(1) 0. 0.0075(1) 0. 0.0059(1)
  F1    0.0183(22) 0.0042(20) 0. 0.014(2) 0. 0.0117(15)
  F2    0.0134(15) -0.0007(13) -0.0008(11) 0.0173(16) 0.0029(13) 0.0147(12)
  F3    0.0171(15) 0.0020(13) 0.0042(13) 0.0137(16) 0.0064(13) 0.0182(13)
  F4    0.0085(19) 0. -0.0060(17) 0.0165(24) 0. 0.0218(22)
  F5    0.0142(22) 0. 0. 0.0166(24) -0.0036(21) 0.0222(22)
_refine_ls_R_factor_all            0.0393
_cod_database_code 1000073