data_1000129
_chemical_name_systematic
;
Barium catena-pentafluoroaluminate - $-alpha
;
_chemical_formula_structural       'Ba (Al F5)'
_chemical_formula_sum              'Al Ba F5'
_publ_section_title
;
Structure determination of $-beta- and $-gamma-Ba Al F5 by X-ray and
neutron powder diffraction: a model for the $-alpha - $-beta - $-gamma
transitions
;
loop_
_publ_author_name
  'Le Bail, A'
  'Ferey, G'
  'Mercier, A - M'
  'de=Kozak, A'
  'Samouel, M'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    89
_journal_year                      1990
_journal_page_first                282
_journal_page_last                 291
_cell_length_a                     13.7168(3)
_cell_length_b                     5.6054(2)
_cell_length_c                     4.9329(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       379.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_Int_Tables_number        19
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  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
  Ba1   Ba2+   4 a -0.0943(2) 0.0905(5) 0.0197(4) 1.  0 d
  Al1   Al3+   4 a 0.8348(2) 0.5981(7) 0.4362(8) 1.  0 d
  F1    F1-    4 a 0.7260(2) 0.1454(5) 0.8142(5) 1.  0 d
  F2    F1-    4 a 0.5812(2) 0.2151(5) 0.1164(5) 1.  0 d
  F3    F1-    4 a 0.8959(2) 0.3334(5) 0.5496(5) 1.  0 d
  F4    F1-    4 a -0.0792(2) 0.5997(5) 0.1563(5) 1.  0 d
  F5    F1-    4 a 0.7511(2) 0.4099(5) 0.2258(5) 1.  0 d
_refine_ls_R_factor_all            0.027