#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009484.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_9009484
_chemical_name 'Hastingsite'
loop_
_publ_author_name
'Makino K'
'Tomita K'
'Suwa K'
_journal_name_full "Mineralogical Magazine"
_journal_volume 57
_journal_year 1993
_journal_page_first 677
_journal_page_last 685
_publ_section_title
;
 Effect of chlorine on the crystal structure of a chlorine-rich hastingsite
 Locality: West Ongul, East Antarctica
;
_chemical_formula_sum 'K.685 Na.255 Ca1.992 (Fe3.771 Mg1.229) Al2.4 Si5.6 O23.1
_cell_length_a 9.962
_cell_length_b 18.283
_cell_length_c 5.372
_cell_angle_alpha 90
_cell_angle_beta 104.87
_cell_angle_gamma 90
_cell_volume 945.664
_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
KA   0.50000   0.00000   0.00000   0.68500   0.05509
NaA   0.50000   0.00000   0.00000   0.24700   0.05509
Ca4   0.00000   0.28100   0.50000   0.99600   0.01153
Na4   0.00000   0.28100   0.50000   0.00400   0.01153
Fe1   0.00000   0.09450   0.50000   0.81900   0.01102
Mg1   0.00000   0.09450   0.50000   0.18100   0.01102
Mg2   0.00000   0.17890   0.00000   0.40500   0.00760
Fe2   0.00000   0.17890   0.00000   0.59500   0.00760
Fe3   0.00000   0.00000   0.00000   0.94300   0.01039
Mg3   0.00000   0.00000   0.00000   0.05700   0.01039
AlT1   0.27810   0.08590   0.30130   0.60000   0.00659
SiT1   0.27810   0.08590   0.30130   0.40000   0.00659
SiT2   0.29130   0.17320   0.81160   1.00000   0.00722
O1   0.10400   0.09120   0.21420   1.00000   0.01001
O2   0.12160   0.17770   0.73500   1.00000   0.01039
O-H3A   0.11530   0.00000   0.70640   0.55000   0.00925
Cl3B   0.16390   0.00000   0.73680   0.45000   0.00861
O4   0.36920   0.24970   0.79510   1.00000   0.01089
O5   0.34760   0.13650   0.10080   1.00000   0.01153
O6   0.34270   0.12240   0.59830   1.00000   0.01216
O7   0.33330   0.00000   0.29900   1.00000   0.01608