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#$Date: 2010-03-31 16:32:11 +0300 (Wed, 31 Mar 2010) $
#$Revision: 1063 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000238.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_1000238
_chemical_name_systematic          'Aluminium trifluoride - $-beta'
_chemical_formula_structural       'Al F3'
_chemical_formula_sum              'Al F3'
_publ_section_title
;
Crystal structure of the metastable form of aluminium trifluoride $-
beta-Al F~3~ and the gallium and indium homologs
;
loop_
_publ_author_name
  'LeBail, A'
  'Jacoboni, C'
  'LeBlanc, M'
  'de Pape, R'
  'Duroy, H'
  'Fourquet, J L'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    77
_journal_year                      1988
_journal_page_first                96
_journal_page_last                 101
_cell_length_a                     6.931(3)
_cell_length_b                     12.002(6)
_cell_length_c                     7.134(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       593.4
_cell_formula_units_Z              12
_exptl_crystal_density_meas        2.84(0)
_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,y,1/2-z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Al3+   3.000
  F1-   -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
  Al1   Al3+   4 b 0. 0.5 0. 1.  0 d
  Al2   Al3+   8 d 0.25 0.25 0. 1.  0 d
  F1    F1-    8 f 0. 0.2125(1) 0.5257(2) 1.  0 d
  F2    F1-   16 h 0.3161(1) 0.1054(1) 0.9800(1) 1.  0 d
  F3    F1-    4 c 0. 0.5177(2) 0.25 1.  0 d
  F4    F1-    8 g 0.2297(2) 0.2352(1) 0.25 1.  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
  Al1   0.0055(3) 0. 0. 0.0042(3) -0.0002(2) 0.0043(3)
  Al2   0.0040(2) 0.0008(2) -0.0005(1) 0.0057(3) -0.0003(2) 0.004(2)
  F1    0.0040(4) 0. 0. 0.0107(5) 0.0010(4) 0.0112(5)
  F2    0.0083(3) 0.0023(2) -0.0012(3) 0.0061(3) -0.0004(2) 0.0141(4)
  F3    0.0155(8) 0. 0. 0.0128(8) 0. 0.0049(6)
  F4    0.0133(5) -0.0002(4) 0. 0.0141(6) 0. 0.0040(4)
_refine_ls_R_factor_all            0.044
_cod_database_code 1000238