data_1000207
_chemical_name_systematic
;
Potassium tetrafluoroaluminate - room temperature
;
_chemical_formula_structural       'K Al F4'
_chemical_formula_sum              'Al F4 K'
_publ_section_title
;
Shear transformation in the layered compound K Al F~4~: low temperature
phase structure and transformation mechanism
;
loop_
_publ_author_name
  'Launay, J M'
  'Bulou, A'
  'Hewat, A W'
  'Gibaud, A'
  'Laval, J Y'
  'Nouet, J'
_journal_name_full                 'Journal de Physique (Paris)'
_journal_coden_ASTM                JOPQAG
_journal_volume                    46
_journal_year                      1985
_journal_page_first                771
_journal_page_last                 782
_cell_length_a                     5.0449(3)
_cell_length_b                     5.0449(3)
_cell_length_c                     6.1592(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       156.8
_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
  Al3+   3.000
  K1+    1.000
  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+   2 a 0. 0. 0. 1.  0 d
  K1    K1+    2 c 0.5 0. 0.5 1.  0 d
  F1    F1-    4 g 0.2826(5) 0.2174(5) 0. 1.  0 d
  F2    F1-    4 e 0. 0. 0.2828(5) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
  Al1   0.5(2) 0. 0. 2.6(4) 0. 2.6(4)
  K1    0.6(1) -1.3(3) 0. 0.6(1) 0. 5.6(4)
  F1    4.6(1) -4.1(1) 0. 4.6(1) 0. 4.8(2)
  F2    3.3(1) 0. 0. 3.3(1) 0. 1.9(2)