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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/1/00/01/1000110.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_1000110
loop_
_publ_author_name
'Le Bail, A'
'Fourquet, J L'
'Bentrup, U'
_publ_section_title
;
t-AlF₃: crystal structure determination from X-ray powder diffraction
data. A new MX₃ corner-sharing octahedra 3D network
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              151
_journal_page_last               159
_journal_paper_doi               10.1016/0022-4596(92)90165-R
_journal_volume                  100
_journal_year                    1992
_chemical_formula_structural     'Al F3'
_chemical_formula_sum            'Al F3'
_chemical_name_systematic        'Aluminium trifluoride - t'
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.1843(3)
_cell_length_b                   10.1843(3)
_cell_length_c                   7.1738(2)
_cell_volume                     744.1
_refine_ls_R_factor_all          0.024
_cod_original_sg_symbol_H-M      'P 4/n m m Z'
_cod_database_code               1000110
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
x,1/2-y,z
1/2-x,1/2-y,z
y,x,z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,z
-x,-y,-z
1/2+x,-y,-z
-x,1/2+y,-z
1/2+x,1/2+y,-z
-y,-x,-z
1/2+y,-x,-z
-y,1/2+x,-z
1/2+y,1/2+x,-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
Al1 Al3+ 4 d 0. 0. 0. 1. 0 d
Al2 Al3+ 8 i 0.25 0.9135(2) 0.3287(3) 1. 0 d
Al3 Al3+ 2 c 0.25 0.25 0.4121(4) 1. 0 d
Al4 Al3+ 2 c 0.25 0.25 0.9082(4) 1. 0 d
F1 F1- 16 k 0.6216(2) 0.0524(2) 0.8390(3) 1. 0 d
F2 F1- 8 i 0.25 0.0781(3) 0.4105(4) 1. 0 d
F3 F1- 8 j 0.1215(2) 0.1215(2) 0.9089(3) 1. 0 d
F4 F1- 8 h 0.1267(2) 0.8733(2) 0.5 1. 0 d
F5 F1- 4 f 0.75 0.25 0.2442(7) 1. 0 d
F6 F1- 2 c 0.25 0.25 0.6633(7) 1. 0 d
F7 F1- 2 c 0.25 0.25 0.1606(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
F1- -1.000
