data_global
_amcsd_formula_title 'RbAlF4'
loop_
_publ_author_name
'Fourquet J'
'Plet F'
'de Pape R'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 36 
_journal_year 1980
_journal_page_first 1997
_journal_page_last 2000
_publ_section_title
;
 RbAlF4: Structure of Its beta Metastable Form and Description of
 the Mechanism of Its Irreversible and Topotactic Phase Transition
 beta to alpha
 _cod_database_code 1000175
;
_database_code_amcsd 0009714
_chemical_formula_sum 'Rb5 Al5 F20'
_cell_length_a 11.666
_cell_length_b 11.666
_cell_length_c 12.551
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1708.135
_exptl_crystal_density_diffrn      3.664
_symmetry_space_group_name_H-M 'I -4 c 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'y,x,1/2-z'
  '1/2+y,1/2+x,-z'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,+z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  '-y,-x,1/2-z'
  '1/2-y,1/2-x,-z'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  '-x,y,1/2+z'
  '1/2-x,1/2+y,+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Rb1   0.00000   0.00000   0.25000
Rb2   0.34150   0.84040   0.68810
Al1   0.50000   0.00000   0.00000
Al2   0.79260   0.07630   0.00070
F1   0.34450   0.00110   0.00150
F2   0.14190   0.06670   0.00120
F3   0.07770   0.20610   0.13850
F4  -0.08010  -0.21110  -0.14000
F5   0.21840  -0.28160   0.50000
F6   0.00000   0.50000   0.13790
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Rb1 0.01580 0.01580 0.02410 0.00610 0.00000 0.00000
Rb2 0.03200 0.01740 0.02260 -0.00590 0.01040 0.00270
Al1 0.00630 0.00630 0.01060 -0.00130 0.00000 0.00000
Al2 0.00590 0.00610 0.01160 0.00040 0.00450 0.00590
F1 0.00820 0.01190 0.02850 -0.00220 0.00830 0.01100
F2 0.01080 0.00750 0.03980 0.00250 -0.00660 0.00620
F3 0.03510 0.01810 0.02330 -0.00190 0.00100 -0.00620
F4 0.01980 0.01780 0.00240 -0.00410 -0.00140 0.00480
F5 0.00990 0.00990 0.02810 0.00060 0.00190 -0.00190
F6 0.00810 0.04010 0.00960 -0.01030 0.00000 0.00000