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: K2
;
_database_code_amcsd 0006774
_chemical_formula_sum 'O23.984 F.014 Cl.002 Si6.131 Al2.319 Mg4.12 Ti.57 Ca1.742 Na.913 K.193 H1.305'
_cell_length_a 9.906
_cell_length_b 18.015
_cell_length_c 5.296
_cell_angle_alpha 90
_cell_angle_beta 105.35
_cell_angle_gamma 90
_cell_volume 911.391
_exptl_crystal_density_diffrn      3.083
_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   0.10760   0.08640   0.21980   1.00000   0.00988
O2   0.11850   0.17180   0.72940   1.00000   0.01001
O3   0.10710   0.00000   0.71630   0.65250   0.01178
F3   0.10710   0.00000   0.71630   0.00700   0.01178
Cl3   0.10710   0.00000   0.71630   0.00100   0.01178
O-h3   0.10710   0.00000   0.71630   0.33950   0.01178
O4   0.36550   0.24990   0.78790   1.00000   0.01254
O5   0.34920   0.13960   0.11220   1.00000   0.01381
O6   0.34450   0.11560   0.61100   1.00000   0.01469
O7   0.34030   0.00000   0.27760   1.00000   0.01684
SiT1   0.28070   0.08520   0.30380   0.76640   0.00697
AlT1   0.28070   0.08520   0.30380   0.23360   0.00697
SiT2   0.28970   0.17250   0.81190   0.76640   0.00671
AlT2   0.28970   0.17250   0.81190   0.23360   0.00671
MgM1   0.00000   0.08690   0.50000   0.85000   0.01127
TiM1   0.00000   0.08690   0.50000   0.15000   0.01127
MgM2   0.00000   0.17690   0.00000   0.77000   0.00798
TiM2   0.00000   0.17690   0.00000   0.08500   0.00798
AlM2   0.00000   0.17690   0.00000   0.14500   0.00798
MgM3   0.00000   0.00000   0.00000   0.74000   0.00963
TiM3   0.00000   0.00000   0.00000   0.10000   0.00963
AlM3   0.00000   0.00000   0.00000   0.16000   0.00963
MgM4   0.00000   0.27910   0.50000   0.03500   0.01077
CaM4   0.00000   0.27910   0.50000   0.43550   0.01077
NaM4   0.00000   0.27910   0.50000   0.02950   0.01077
MgM4*   0.00000   0.25610   0.50000   0.03500   0.02001
CaM4*   0.00000   0.25610   0.50000   0.43550   0.02001
NaM4*   0.00000   0.25610   0.50000   0.02950   0.02001
NaA   0.00000   0.50000   0.00000   0.26500   0.02799
KA   0.00000   0.50000   0.00000   0.06430   0.02799
NaAm   0.04030   0.50000   0.08620   0.13250   0.03002
KAm   0.04030   0.50000   0.08620   0.03220   0.03002
NaA2   0.00000   0.46710   0.00000   0.13250   0.02837
KA2   0.00000   0.46710   0.00000   0.03220   0.02837
H   0.21020   0.00000   0.77040   0.65250   0.01051