#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9006970.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_9006970
_chemical_name 'LiFeSi2O6'
loop_
_publ_author_name
'Redhammer G J'
'Roth G'
'Paulus W'
'Andre G'
'Lottermoser W'
'Amthauer G'
'Treutmann W'
'Koppelhuber-Bitschnau B'
_journal_name_full "Physics and Chemistry of Minerals"
_journal_volume 28
_journal_year 2001
_journal_page_first 337
_journal_page_last 346
_publ_section_title
;
 The crystal and magnetic structure of Li-aegirine LiFeSi2O6:
 a temperature-dependent study
 Sample: T = 200 K
 Pyroxene
;
_chemical_formula_sum 'Li Fe Si2 O6'
_cell_length_a 9.635
_cell_length_b 8.665
_cell_length_c 5.275
_cell_angle_alpha 90
_cell_angle_beta 110.0
_cell_angle_gamma 90
_cell_volume 413.836
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
Li   0.25050   0.00970   0.23950   0.00720
Fe   0.25020   0.64794   0.23841   0.00130
SiA   0.04739   0.33888   0.27481   0.00130
SiB   0.54760   0.83922   0.25575   0.00110
O1A   0.86680   0.33310   0.16020   0.00250
O1B   0.36680   0.83500   0.13840   0.00270
O2A   0.11580   0.50870   0.31450   0.00470
O2B   0.61990   0.00520   0.34730   0.00440
O3A   0.10800   0.26370   0.57750   0.00420
O3B   0.60490   0.72980   0.52190   0.00450