#------------------------------------------------------------------------------
#$Date: 2017-10-06 18:24:22 +0200 (vie 06 de oct de 2017) $
#$Revision: 201816 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/43/9014399.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_9014399
loop_
_publ_author_name
'Du, J. M.'
'Zeng, H. Y.'
'Song, L. J.'
'Dong, Z. C.'
'Ma, H. W.'
'Guo, G. C.'
'Huang, J. S.'
_publ_section_title
;
 Synthesis and structure of a new polymorph Ba2CuSi2O7
 Note: known as beta-Ba2CuSi2O7
;
_journal_name_full               'Jiegou Huaxue'
_journal_page_first              33
_journal_page_last               36
_journal_volume                  22
_journal_year                    2003
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ba2 Cu O7 Si2'
_space_group_IT_number           113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.284
_cell_length_b                   8.284
_cell_length_c                   5.313
_cell_formula_units_Z            2
_cell_volume                     364.603
_database_code_amcsd             0018759
_exptl_crystal_density_diffrn    4.612
_cod_original_formula_sum        'Ba2 Cu Si2 O7'
_cod_database_code               9014399
_amcsd_formula_title             Ba2CuSi2O7
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,z
y,-x,-z
1/2-x,1/2+y,-z
-x,-y,z
1/2+y,1/2+x,z
-y,x,-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_U_iso_or_equiv
Ba 0.33311 0.16689 0.50910 0.00934
Cu 0.00000 0.00000 0.00000 0.01050
Si 0.13500 0.36500 0.97340 0.00760
O1 0.00000 0.50000 0.87000 0.01100
O2 0.13560 0.36438 0.27700 0.01100
O3 0.07900 0.19650 0.84000 0.01300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018759
