#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$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
_space_group_IT_number           130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_[local]_cod_cif_authors_sg_H-M  'P 4/n c c'
loop_
_publ_author_name
'Chakoumakos B C'
'Fernandez-Baca J A'
'Boatner L A'
_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
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              105
_journal_page_last               113
_journal_volume                  103
_journal_year                    1993
_chemical_formula_sum            'Ba Cu Si4 O10'
_chemical_name_mineral           Effenbergerite
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.4409
_cell_length_b                   7.4409
_cell_length_c                   16.1367
_cell_volume                     893.440
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_U_iso_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
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba 0.01000 0.01000 0.00500 0.00000 0.00000 0.00000
Cu 0.00500 0.00500 0.01000 0.00000 0.00000 0.00000
Si 0.00600 0.00800 0.00800 0.00000 0.00200 0.00100
O1 0.03600 0.03600 0.01000 -0.00700 0.01300 -0.01300
O3 0.01200 0.00500 0.02600 0.00590 -0.01200 -0.00300