#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/74/9017465.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_9017465
loop_
_publ_author_name
'Chen, Y.'
'Zhang, Y.'
'Feng, S.'
_publ_section_title
;
 Hydrothermal synthesis and properties of pigments
 Chinese purple BaCuSi2O6 and dark blue BaCu2Si2O7
;
_journal_name_full               'Dyes and Pigments'
_journal_page_first              167
_journal_page_last               173
_journal_volume                  105
_journal_year                    2014
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ba Cu2 O7 Si2'
_chemical_name_mineral           Scottyite
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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                   6.86317
_cell_length_b                   13.1773
_cell_length_c                   6.86317
_cell_formula_units_Z            4
_cell_volume                     620.692
_database_code_amcsd             0020060
_exptl_crystal_density_diffrn    4.629
_cod_data_source_file            inputs/fixed/downloads/15/15052.cif
_cod_data_source_block           15052
_cod_original_formula_sum        'Ba Cu2 Si2 O7'
_cod_database_code               9017465
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 -0.01330 0.25000 0.95650 0.00025
Cu 0.22080 0.00340 0.79190 0.00025
Si -0.00270 0.13570 0.47270 0.00038
O1 0.09700 0.25000 0.48500 0.00013
O2 -0.18300 0.13440 0.62830 0.00025
O3 -0.07000 0.10920 0.23630 0.00025
O4 0.16500 0.06320 0.53100 0.00051
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020060
