data_global
_chemical_name_mineral 'Kaersutite'
loop_
_publ_author_name
'Tiepolo M'
'Zanetti A'
'Oberti R'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 11 
_journal_year 1999
_journal_page_first 345
_journal_page_last 354
_publ_section_title
;
 Detection, crystal-chemical mechanisms and petrological implications of
 Ti4+ partitioning in pargasite and kaersutite
 Sample: K3
;
_database_code_amcsd 0006775
_chemical_formula_sum 'O23.989 F.009 Cl.002 Si5.967 Al2.463 Mg4.082 Ti.64 Ca1.734 Na.932 K.226 H1.403'
_cell_length_a 9.907
_cell_length_b 18.019
_cell_length_c 5.304
_cell_angle_alpha 90
_cell_angle_beta 105.38
_cell_angle_gamma 90
_cell_volume 912.931
_exptl_crystal_density_diffrn      3.089
_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
_atom_site_U_iso_or_equiv
O1   0.10710   0.08660   0.21940   1.00000   0.01001
O2   0.11820   0.17190   0.72970   1.00000   0.00975
O3   0.10720   0.00000   0.71570   0.70150   0.01140
F3   0.10720   0.00000   0.71570   0.00450   0.01140
Cl3   0.10720   0.00000   0.71570   0.00100   0.01140
O-h3   0.10720   0.00000   0.71570   0.29300   0.01140
O4   0.36560   0.25010   0.78820   1.00000   0.01229
O5   0.34930   0.13990   0.11330   1.00000   0.01406
O6   0.34460   0.11540   0.61180   1.00000   0.01406
O7   0.34030   0.00000   0.27700   1.00000   0.01634
SiT1   0.28050   0.08520   0.30450   0.74590   0.00646
AlT1   0.28050   0.08520   0.30450   0.25410   0.00646
SiT2   0.28980   0.17260   0.81250   0.74590   0.00621
AlT2   0.28980   0.17260   0.81250   0.25410   0.00621
MgM1   0.00000   0.08690   0.50000   0.84000   0.01127
TiM1   0.00000   0.08690   0.50000   0.16000   0.01127
MgM2   0.00000   0.17690   0.00000   0.75000   0.00760
TiM2   0.00000   0.17690   0.00000   0.11000   0.00760
AlM2   0.00000   0.17690   0.00000   0.14000   0.00760
MgM3   0.00000   0.00000   0.00000   0.75000   0.00950
TiM3   0.00000   0.00000   0.00000   0.10000   0.00950
AlM3   0.00000   0.00000   0.00000   0.15000   0.00950
MgM4   0.00000   0.27930   0.50000   0.03800   0.01089
CaM4   0.00000   0.27930   0.50000   0.43350   0.01089
NaM4   0.00000   0.27930   0.50000   0.02850   0.01089
MgM4*   0.00000   0.25610   0.50000   0.03800   0.02001
CaM4*   0.00000   0.25610   0.50000   0.43350   0.02001
NaM4*   0.00000   0.25610   0.50000   0.02850   0.02001
NaA   0.00000   0.50000   0.00000   0.27270   0.02660
KA   0.00000   0.50000   0.00000   0.07530   0.02660
NaAm   0.04170   0.50000   0.09060   0.13630   0.03078
KAm   0.04170   0.50000   0.09060   0.03770   0.03078
NaA2   0.00000   0.46890   0.00000   0.13630   0.03166
KA2   0.00000   0.46890   0.00000   0.03770   0.03166
H   0.19820   0.00000   0.78420   0.70150   0.00646