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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/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
loop_
_publ_author_name
'Laligant, Y'
'Le Bail, A'
'Avignant, D'
'Cousseins, J C'
'Ferey, G'
_publ_section_title
;
Crystal Structure of Li₃ Th F₇ solved by X-Ray and Neutron
Diffraction
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              206
_journal_page_last               212
_journal_paper_doi               10.1016/0022-4596(89)90081-9
_journal_volume                  80
_journal_year                    1989
_chemical_formula_structural     'Li3 Th F7'
_chemical_formula_sum            'F7 Li3 Th'
_chemical_name_systematic        'Trilithium thorium fluoride'
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.7590(2)
_cell_length_b                   8.7280(2)
_cell_length_c                   12.8956(3)
_cell_volume                     985.8
_refine_ls_R_factor_all          0.1152
_cod_original_sg_symbol_H-M      'C c c a Z'
_cod_database_code               1000074
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th4+ 4.000
F1- -1.000
Li1+ 1.000
