#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004132.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_9004132
_chemical_name 'Riebeckite'
loop_
_publ_author_name
'Hawthorne F C'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 16
_journal_year 1978
_journal_page_first 187
_journal_page_last 194
_publ_section_title
;
 The crystal chemistry of the amphiboles.
 VIII. The crystal structure and site chemistry of fluor-riebeckite
;
_chemical_formula_sum 'Na2.024 K.29 Ca.014 Li.344 Mn.182 Fe4.36 Al.354 Si7.76 O2
_cell_length_a 9.811
_cell_length_b 18.013
_cell_length_c 5.326
_cell_angle_alpha 90
_cell_angle_beta 103.68
_cell_angle_gamma 90
_cell_volume 914.539
_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
NaAm   0.03870   0.50000   0.08330   0.01900   0.02115
KAm   0.03870   0.50000   0.08330   0.14500   0.02115
NaM4   0.00000   0.27820   0.50000   0.99300   0.01672
CaM4   0.00000   0.27820   0.50000   0.00700   0.01672
LiM3   0.00000   0.00000   0.00000   0.33600   0.00887
MnM3   0.00000   0.00000   0.00000   0.18200   0.00887
Fe2+M3   0.00000   0.00000   0.00000   0.48200   0.00887
Fe2+M1   0.00000   0.09069   0.50000   0.93000   0.00798
Fe3+M1   0.00000   0.09069   0.50000   0.06600   0.00798
LiM1   0.00000   0.09069   0.50000   0.00400   0.00798
Fe3+M2   0.00000   0.18262   0.00000   0.94300   0.00532
AlM2   0.00000   0.18262   0.00000   0.05700   0.00532
Al1   0.27960   0.08585   0.29050   0.05000   0.00646
Si1   0.27960   0.08585   0.29050   0.95000   0.00646
Al2   0.29010   0.17057   0.80150   0.01000   0.00633
Si2   0.29010   0.17057   0.80150   0.99000   0.00633
O1   0.10980   0.09130   0.20470   1.00000   0.00887
O2   0.11950   0.17230   0.73780   1.00000   0.00874
O-H3   0.11180   0.00000   0.70950   0.44600   0.01216
F3   0.11180   0.00000   0.70950   0.62650   0.01216
O4   0.36560   0.24910   0.80130   1.00000   0.01064
O5   0.34910   0.12820   0.08140   1.00000   0.01001
O6   0.33990   0.12060   0.57780   1.00000   0.01026
O7   0.33250   0.00000   0.30040   1.00000   0.01127