data_global
_amcsd_formula_title 'CaAlF5'
loop_
_publ_author_name
'Body M'
'Silly G'
'Legein C'
'Buzare J Y'
'Calvayrac F'
'Blaha P'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 178 
_journal_year 2005
_journal_page_first 3655
_journal_page_last 3661
_publ_section_title
;
 Structural investigations of beta-CaAlF5 by coupling powder XRD,
 NMR, EPR and spectroscopic parameter calculations
;
_database_code_amcsd 0018520
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca Al F5'
_cell_length_a 5.3361
_cell_length_b 9.8298
_cell_length_c 7.3271
_cell_angle_alpha 90
_cell_angle_beta 109.911
_cell_angle_gamma 90
_cell_volume 361.353
_exptl_crystal_density_diffrn      2.979
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca   0.47170   0.48180   0.24600   0.03673
Al   0.09850   0.25020  -0.10010   0.02660
F1   0.10810   0.61040   0.17510   0.04306
F2   0.84680   0.36320   0.35410   0.02913
F3   0.62730   0.62770   0.06030   0.04686
F4   0.14730   0.28120   0.15740   0.03420
F5   0.33680   0.12070   0.98490   0.03800