#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9008298.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_9008298
_chemical_name 'Magnesiohastingsite'
loop_
_publ_author_name
'Walitzi E M'
'Walter F'
_journal_name_full "Zeitschrift fur Kristallographie"
_journal_volume 156
_journal_year 1981
_journal_page_first 197
_journal_page_last 208
_publ_section_title
;
 Verfeinerung der kristallstruktur eines basaltischen magnesio-hastingsites
 Locality: Untertiefenbach, Austria
;
_chemical_formula_sum 'Na.73 K.35 Ca1.9 Fe1.654 Mg3.136 Ti.315 (Si5.94 Al2.06) O
_cell_length_a 9.880
_cell_length_b 18.0120
_cell_length_c 5.324
_cell_angle_alpha 90
_cell_angle_beta 105.26
_cell_angle_gamma 90
_cell_volume 914.045
_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
NaA2   0.00000   0.48900   0.00000   0.17000
KA2   0.00000   0.48900   0.00000   0.07500
NaAm   0.04400   0.50000   0.09200   0.14500
KAm   0.04400   0.50000   0.09200   0.10000
CaM4   0.00000   0.27920   0.50000   0.95000
NaM4   0.00000   0.27920   0.50000   0.05000
FeM1   0.00000   0.08640   0.50000   0.29000
MgM1   0.00000   0.08640   0.50000   0.71000
Fe2+M2   0.00000   0.17720   0.00000   0.09400
Fe3+M2   0.00000   0.17720   0.00000   0.26400
MgM2   0.00000   0.17720   0.00000   0.57200
TiM2   0.00000   0.17720   0.00000   0.10500
Fe2+M3   0.00000   0.00000   0.00000   0.09400
Fe3+M3   0.00000   0.00000   0.00000   0.26400
MgM3   0.00000   0.00000   0.00000   0.57200
TiM3   0.00000   0.00000   0.00000   0.10500
SiT1   0.28020   0.08560   0.30370   0.60000
AlT1   0.28020   0.08560   0.30370   0.40000
SiT2   0.29120   0.17280   0.81370   0.88500
AlT2   0.29120   0.17280   0.81370   0.11500
O1   0.10440   0.08830   0.21800   1.00000
O2   0.11880   0.17280   0.73300   1.00000
O-H3   0.10610   0.00000   0.71300   1.00000
O4   0.36610   0.25050   0.78800   1.00000
O5   0.34980   0.14090   0.11400   1.00000
O6   0.34540   0.11690   0.61100   1.00000
O7   0.33690   0.00000   0.28000   1.00000