#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/48/9014892.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9014892
loop_
_publ_author_name
'Yamada, T.'
'Hiroi, Z.'
'Takano, M.'
_publ_section_title
;
 Spin-1/2 quantum antiferromagnetic chains with tunable superexchange
 interactions found in BaCu2(Si1-xGex)2O7
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              101
_journal_page_last               109
_journal_paper_doi               10.1006/jssc.2000.8968
_journal_volume                  156
_journal_year                    2001
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ba Cu2 O7 Si2'
_chemical_name_mineral           Scottyite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.86058
_cell_length_b                   13.17507
_cell_length_c                   6.89589
_cell_volume                     623.310
_database_code_amcsd             0018761
_exptl_crystal_density_diffrn    4.610
_cod_original_formula_sum        'Ba Cu2 Si2 O7'
_cod_database_code               9014892
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-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 -0.01150 0.25000 0.95580 0.02242
Cu 0.22140 0.00520 0.79270 0.02280
Si 0.00450 0.13370 0.47320 0.00836
O1 0.07750 0.25000 0.47810 -0.00013
O2 -0.16170 0.13110 0.62380 0.02495
O3 -0.06980 0.11550 0.26190 0.02951
O4 0.18090 0.06490 0.52990 0.00735
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018761
