#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009452.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9009452
_chemical_name 'Oxy-kaersutite'
loop_
_publ_author_name
'Hawthorne F C'
'Grundy H D'
_journal_name_full "Mineralogical Magazine"
_journal_volume 39
_journal_year 1973
_journal_page_first 390
_journal_page_last 400
_publ_section_title
;
 The crystal chemistry of the amphiboles II. Refinement of the crystal structure
 of oxy-kaersutite
 Locality: Kangerdluarsuq, Southern Greenland
;
_chemical_formula_sum 'Na.54 K.44 Ca1.92 Mn.01 Mg3.133 Fe1.053 Ti.514 Al2.49 Si5
_cell_length_a 9.8920
_cell_length_b 18.064
_cell_length_c 5.3116
_cell_angle_alpha 90
_cell_angle_beta 105.388
_cell_angle_gamma 90
_cell_volume 915.100
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_symmetry_equiv_pos_as_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_Uiso_or_equiv
NaA2   0.00000   0.49170   0.00000   0.27000   0.01456
KAm   0.04670   0.50000   0.09010   0.22000   0.02229
CaM4   0.00000   0.27890   0.50000   0.96000 ?
MnM4   0.00000   0.27890   0.50000   0.00500 ?
MgM4   0.00000   0.27890   0.50000   0.02500 ?
FeM4   0.00000   0.27890   0.50000   0.01000 ?
MgM1   0.00000   0.08170   0.50000   0.65700 ?
FeM1   0.00000   0.08170   0.50000   0.34300 ?
MgM2   0.00000   0.17670   0.00000   0.50200 ?
FeM2   0.00000   0.17670   0.00000   0.05600 ?
TiM2   0.00000   0.17670   0.00000   0.25700 ?
AlM2   0.00000   0.17670   0.00000   0.18500 ?
MgM3   0.00000   0.00000   0.00000   0.76500 ?
FeM3   0.00000   0.00000   0.00000   0.23500 ?
AlT1   0.28230   0.08560   0.30450   0.47000 ?
SiT1   0.28230   0.08560   0.30450   0.53000 ?
AlT2   0.29080   0.17304   0.81180   0.06000 ?
SiT2   0.29080   0.17304   0.81180   0.94000 ?
O1   0.10580   0.08700   0.21960   1.00000 ?
O2   0.11840   0.17130   0.72910   1.00000 ?
O3   0.10650   0.00000   0.71600   1.00000 ?
O4   0.36510   0.25140   0.78910   1.00000 ?
O5   0.35040   0.14020   0.11070   1.00000 ?
O6   0.34690   0.11810   0.60940   1.00000 ?
O7   0.34140   0.00000   0.28590   1.00000 ?