data_global
_chemical_name_mineral 'Jakobssonite'
loop_
_publ_author_name
'Hemon A'
'Courbion G'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 47 
_journal_year 1991
_journal_page_first 1302
_journal_page_last 1303
_publ_section_title
;
 Refinement of the room-temperature structure of alpha-CaAlF5
 _cod_database_code 1000300
;
_database_code_amcsd 0010259
_chemical_formula_sum 'Ca Al F5'
_cell_length_a 8.712
_cell_length_b 6.317
_cell_length_c 7.349
_cell_angle_alpha 90
_cell_angle_beta 115.04
_cell_angle_gamma 90
_cell_volume 366.430
_exptl_crystal_density_diffrn      2.937
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca   0.00000   0.54240   0.25000
Al   0.00000   0.00000   0.00000
F1   0.00000   0.94220   0.25000
F2   0.01140   0.71690   0.97370
F3   0.77890   0.98220   0.88700
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
Ca 0.00740 0.00770 0.00680 0.00000 0.00310 0.00000
Al 0.00680 0.00590 0.00580 -0.00020 0.00290 0.00010
F1 0.02070 0.01100 0.00850 0.00000 0.00890 0.00000
F2 0.02230 0.00660 0.01140 0.00060 0.00980 -0.00060
F3 0.00700 0.02430 0.01910 -0.00110 0.00290 0.00000