data_global
_chemical_name_mineral 'Jorgensenite'
loop_
_publ_author_name
'Hawthorne F C'
'Burns P C'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 35 
_journal_year 1997
_journal_page_first 1509
_journal_page_last 1513
_publ_section_title
;
 The crystal structure of jorgensenite
;
_database_code_amcsd 0005533
_chemical_formula_sum 'Sr5.8 Ba1.2 Al6 Na2 (O2 F32) H2'
_cell_length_a 16.059
_cell_length_b 10.974
_cell_length_c 7.277
_cell_angle_alpha 90
_cell_angle_beta 101.70
_cell_angle_gamma 90
_cell_volume 1255.791
_exptl_crystal_density_diffrn      4.027
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-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
SrX1   0.00000   0.00000   0.00000   1.00000
SrX2   0.26150   0.00000   0.12910   0.40000
BaX2   0.26150   0.00000   0.12910   0.60000
SrX3   0.35130   0.19470   0.69520   1.00000
Al1   0.16310   0.00000   0.54080   1.00000
Al2   0.10800   0.24300   0.79730   1.00000
Na1   0.00000   0.50000   0.00000   1.00000
Na2   0.00000   0.50000   0.50000   1.00000
O-H1   0.42250   0.00000   0.71580   1.00000
F2   0.24290   0.00000   0.75330   1.00000
F3   0.09510   0.00000   0.31360   1.00000
F4   0.11510   0.36600   0.96700   1.00000
F5   0.22650   0.11630   0.45120   1.00000
F6   0.22020   0.25350   0.81040   1.00000
F7   0.00250   0.22820   0.21010   1.00000
F8   0.09460   0.35560   0.61350   1.00000
F9   0.09980   0.11820   0.62250   1.00000
F10   0.12600   0.13520   0.99100   1.00000
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
SrX1 0.03100 0.03900 0.03300 0.00000 0.00400 0.00000
SrX2 0.03400 0.03200 0.03400 0.00000 0.00800 0.00000
BaX2 0.03400 0.03200 0.03400 0.00000 0.00800 0.00000
SrX3 0.03300 0.03600 0.03200 0.00100 0.00600 0.00000
Al1 0.03100 0.02900 0.02500 0.00000 0.00500 0.00000
Al2 0.03100 0.02800 0.02700 0.00000 0.00700 0.00000
Na1 0.03200 0.04200 0.02500 0.00000 0.00000 0.00000
Na2 0.02900 0.03700 0.02600 0.00000 0.01000 0.00000
O-H1 0.02800 0.02200 0.02000 0.00000 0.00100 0.00000
F2 0.04400 0.04900 0.02200 0.00000 0.00200 0.00000
F3 0.03500 0.05600 0.02500 0.00000 -0.00100 0.00000
F4 0.04400 0.03700 0.02600 0.00200 0.00600 -0.00500
F5 0.03600 0.03300 0.03500 -0.00400 0.00800 0.00300
F6 0.03300 0.04000 0.03200 0.00000 0.00800 -0.00100
F7 0.03200 0.05000 0.03900 -0.00600 0.00800 -0.00100
F8 0.05200 0.04900 0.03400 0.00700 0.01200 0.01200
F9 0.04500 0.04800 0.05600 -0.00100 0.00900 -0.02100
F10 0.04000 0.03400 0.03300 0.00000 0.00600 0.00800