data_global
_chemical_name_mineral 'Jakobssonite'
loop_
_publ_author_name
'Balic-Zunic T'
'Garavelli A'
'Mitolo D'
'Acquafredda P'
'Leonardsen E'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 76 
_journal_year 2012
_journal_page_first 751
_journal_page_last 760
_publ_section_title
;
 Jakobssonite, CaAlF5, a new mineral from fumaroles at the Eldfell and Hekla
 volcanoes, Iceland
;
_database_code_amcsd 0019194
_chemical_compound_source 'Hekla volcano, Iceland'
_chemical_formula_sum 'Ca.66 Al F5'
_cell_length_a 8.601
_cell_length_b 6.2903
_cell_length_c 7.2190
_cell_angle_alpha 90
_cell_angle_beta 114.61
_cell_angle_gamma 90
_cell_volume 355.091
_exptl_crystal_density_diffrn      2.776
_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
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca   0.00000   0.54400   0.25000   0.66000   0.00697
Al   0.00000   0.00000   0.00000   1.00000   0.00633
F1   0.00000   0.95000   0.25000   1.00000   0.01393
F2   0.03400   0.72000   0.98800   1.00000   0.01267
F3   0.77000   0.96800   0.87000   1.00000   0.01646