#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/9/9009761.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_9009761
_chemical_name 'Effenbergerite'
loop_
_publ_author_name
'Chakoumakos B C'
'Fernandez-Baca J A'
'Boatner L A'
_journal_name_full "Journal of Solid State Chemistry"
_journal_volume 103
_journal_year 1993
_journal_page_first 105
_journal_page_last 113
_publ_section_title
;
 Refinement of the structures of the layer silicates MCuSi4O10 (M=Ca,Sr,Ba)
 by Rietveld analysis of neutron powder diffraction data
 Note: gillespite structure
 Locality: synthetic
;
_chemical_formula_sum 'Ba Cu Si4 O10'
_cell_length_a 7.4409
_cell_length_b 7.4409
_cell_length_c 16.1367
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 893.440
_symmetry_space_group_name_H-M 'P 4/n c c'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-y,1/2-x,1/2+z'
  '1/2+y,1/2+x,1/2-z'
  '1/2+y,-x,-z'
  '1/2-y,x,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-y,z'
  'y,x,1/2+z'
  '-y,-x,1/2-z'
  '-y,1/2+x,-z'
  'y,1/2-x,z'
  '1/2-x,y,1/2+z'
  '1/2+x,-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
Ba   0.25000   0.75000   0.00000   0.00800
Cu   0.25000   0.25000   0.09460   0.00700
Si   0.51860   0.93890   0.15490   0.00700
O1   0.47420   0.97420   0.25000   0.02700
O2   0.72420   0.99880   0.13670   0.01200
O3   0.38720   0.03160   0.09020   0.01400