data_global
_chemical_name_mineral 'Kaersutite'
loop_
_publ_author_name
'Comopdi P'
'Boffa Ballaran T'
'Zanazzi P F'
'Capalbo C'
'Zanetti A'
'Nazzareni S'
_journal_name_full 'American Mineralogist'
_journal_volume 95 
_journal_year 2010
_journal_page_first 1042
_journal_page_last 1051
_publ_section_title
;
 The effect of oxo-component on the high-pressure behavior of amphiboles
 Sample: FR12 P = 0.0001 GPa
;
_database_code_amcsd 0005060
_chemical_compound_source 'an alkaline basalt of the Massif Central, France'
_chemical_formula_sum 'Si8 Fe1.72 Mg3.494 Ca1.784 Na1.058 K.1 O24'
_cell_length_a 9.8165
_cell_length_b 18.0126
_cell_length_c 5.3002
_cell_angle_alpha 90
_cell_angle_beta 105.380
_cell_angle_gamma 90
_cell_volume 903.623
_exptl_crystal_density_diffrn      3.269
_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
SiT1   0.28484   0.08529   0.30361   1.00000   0.00866
SiT2   0.29145   0.17267   0.81034   1.00000   0.00688
FeM1   0.00000   0.07962   0.50000   0.50100   0.01026
MgM1   0.00000   0.07962   0.50000   0.49900   0.01026
MgM2   0.00000   0.17705   0.00000   0.80000   0.00693
FeM2   0.00000   0.17705   0.00000   0.20000   0.00693
MgM3   0.00000   0.00000   0.00000   0.68200   0.00730
FeM3   0.00000   0.00000   0.00000   0.31800   0.00730
CaM4   0.00000   0.27860   0.50000   0.89200   0.01021
MgM4*   0.00000   0.25730   0.50000   0.10700   0.01600
NaAm   0.52820   0.00000   0.05860   0.52900   0.05500
KA2   0.00000   0.46590   0.00000   0.05000   0.03900
O1   0.10776   0.08648   0.21950   1.00000   0.00929
O2   0.11798   0.17048   0.72650   1.00000   0.00958
O3   0.10423   0.00000   0.71540   1.00000   0.01270
O4   0.36431   0.25155   0.78850   1.00000   0.01262
O5   0.35135   0.14023   0.10900   1.00000   0.01303
O6   0.34857   0.11834   0.60790   1.00000   0.01341
O7   0.34548   0.00000   0.28410   1.00000   0.01750
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
SiT1 0.00910 0.00813 0.00838 -0.00084 0.00167 -0.00030
SiT2 0.00688 0.00709 0.00645 -0.00064 0.00139 0.00051
FeM1 0.00835 0.01667 0.00633 0.00000 0.00294 0.00000
MgM1 0.00835 0.01667 0.00633 0.00000 0.00294 0.00000
MgM2 0.00760 0.00643 0.00690 0.00000 0.00211 0.00000
FeM2 0.00760 0.00643 0.00690 0.00000 0.00211 0.00000
MgM3 0.00890 0.00610 0.00600 0.00000 0.00030 0.00000
FeM3 0.00890 0.00610 0.00600 0.00000 0.00030 0.00000
CaM4 0.01290 0.00820 0.01164 0.00000 0.00697 0.00000
NaAm 0.08000 0.03330 0.08600 0.00000 0.08000 0.00000
O1 0.00850 0.01030 0.00890 -0.00130 0.00200 -0.00050
O2 0.00760 0.01100 0.00970 0.00010 0.00140 0.00060
O3 0.01030 0.01460 0.01180 0.00000 0.00060 0.00000
O4 0.01460 0.00990 0.01290 -0.00220 0.00300 0.00120
O5 0.01070 0.01590 0.01150 -0.00030 0.00120 0.00480
O6 0.01130 0.01570 0.01320 0.00020 0.00320 -0.00450
O7 0.01290 0.01510 0.02280 0.00000 0.00200 0.00000