#------------------------------------------------------------------------------
#$Date: 2010-04-25 14:58:02 +0300 (Sun, 25 Apr 2010) $
#$Revision: 1263 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/1000125-cell-diff.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_1000125
_chemical_name_systematic          'Potassium tetrafluoroaluminate - II'
_chemical_formula_structural       'K (Al F4)'
_chemical_formula_sum              'Al F4 K'
_publ_section_title
;
A re-investigation of the room-temperature phase of K Al F4: evidence
of antiphase domains
;
loop_
_publ_author_name
  'Gibaud, A'
  'Le Bail, A'
  'Bulou, A'
_journal_name_full                 'Journal of Physics C'
_journal_coden_ASTM                JPSOAW
_journal_volume                    19
_journal_year                      1986
_journal_page_first                4623
_journal_page_last                 4633
_cell_length_a                     5.0424(1)
_cell_length_b                     5.0424(1)
_cell_length_c                     6.1564(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       156.5
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 4/m b m'
_symmetry_Int_Tables_number        127
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,z'
  '-y,x,z'
  'y,-x,z'
  '1/2+y,1/2+x,z'
  '1/2-y,1/2-x,z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2-y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '1/2-y,1/2-x,-z'
  '1/2+y,1/2+x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  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
  K1    K1+    2 c 0. 0.5 0.5 1.  0 d
  Al1   Al3+   2 a 0. 0. 0. 1.  0 d
  F1    F1-    4 e 0. 0. 0.2830(2) 1.  0 d
  F2    F1-    4 g 0.2984(1) 0.7984 0. 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
  K1    0.0127(5) 0.0077(12) 0. 0.0127(5) 0. 0.0243(10)
  Al1   0.0035(6) 0. 0. 0.0035(6) 0. 0.0113(10)
  F1    0.0238(3) 0. 0. 0.0238(3) 0. 0.0135(6)
  F2    0.0049(2) -0.0028(3) 0. 0.0049(2) 0. 0.0320(6)
_refine_ls_R_factor_all            0.042
_cod_database_code 1000125
