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: K4
;
_database_code_amcsd 0006776
_chemical_formula_sum 'O23.983 F.014 Cl.003 Si5.86 Al2.61 Mg3.976 Ti.67 Ca1.789 Na.901 K.215 H1.378'
_cell_length_a 9.903
_cell_length_b 17.995
_cell_length_c 5.304
_cell_angle_alpha 90
_cell_angle_beta 105.44
_cell_angle_gamma 90
_cell_volume 911.084
_exptl_crystal_density_diffrn      3.098
_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   0.10690   0.08690   0.21900   1.00000   0.01013
O2   0.11810   0.17210   0.73090   1.00000   0.00988
O3   0.10700   0.00000   0.71610   0.68900   0.01153
F3   0.10700   0.00000   0.71610   0.00700   0.01153
Cl3   0.10700   0.00000   0.71610   0.00150   0.01153
O-h3   0.10700   0.00000   0.71610   0.30250   0.01153
O4   0.36600   0.25040   0.78850   1.00000   0.01254
O5   0.34960   0.14010   0.11480   1.00000   0.01393
O6   0.34450   0.11540   0.61270   1.00000   0.01456
O7   0.34030   0.00000   0.27740   1.00000   0.01646
SiT1   0.28090   0.08530   0.30490   0.73250   0.00646
AlT1   0.28090   0.08530   0.30490   0.26750   0.00646
SiT2   0.29000   0.17270   0.81330   0.73250   0.00608
AlT2   0.29000   0.17270   0.81330   0.26750   0.00608
MgM1   0.00000   0.08680   0.50000   0.84000   0.01140
TiM1   0.00000   0.08680   0.50000   0.16000   0.01140
MgM2   0.00000   0.17700   0.00000   0.71000   0.00760
TiM2   0.00000   0.17700   0.00000   0.12500   0.00760
AlM2   0.00000   0.17700   0.00000   0.16500   0.00760
MgM3   0.00000   0.00000   0.00000   0.76000   0.00937
TiM3   0.00000   0.00000   0.00000   0.10000   0.00937
AlM3   0.00000   0.00000   0.00000   0.14000   0.00937
MgM4   0.00000   0.27960   0.50000   0.02900   0.01077
CaM4   0.00000   0.27960   0.50000   0.44730   0.01077
NaM4   0.00000   0.27960   0.50000   0.02350   0.01077
MgM4*   0.00000   0.25610   0.50000   0.02900   0.02001
CaM4*   0.00000   0.25610   0.50000   0.44730   0.02001
NaM4*   0.00000   0.25610   0.50000   0.02350   0.02001
NaA   0.00000   0.50000   0.00000   0.26900   0.02660
KA   0.00000   0.50000   0.00000   0.07170   0.02660
NaAm   0.04190   0.50000   0.08870   0.13450   0.02976
KAm   0.04190   0.50000   0.08870   0.03580   0.02976
NaA2   0.00000   0.46890   0.00000   0.13450   0.03040
KA2   0.00000   0.46890   0.00000   0.03580   0.03040
H   0.20380   0.00000   0.78890   0.68900   0.00887