#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/78/9007807.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_9007807
loop_
_publ_author_name
'Janczak, J.'
'Kubiak, R.'
'Glowiak, T.'
_publ_section_title
;
 Structure of barium copper pyrosilicate at 300 K
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1383
_journal_page_last               1385
_journal_paper_doi               10.1107/S0108270189012618
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     BaCu2Si2O7
_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                   6.866
_cell_length_b                   13.190
_cell_length_c                   6.909
_cell_formula_units_Z            4
_cell_volume                     625.697
_database_code_amcsd             0010169
_exptl_crystal_density_diffrn    4.592
_cod_original_formula_sum        'Ba Cu2 Si2 O7'
_cod_database_code               9007807
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 -0.01300 0.25000 0.95700 0.00810
Cu 0.22230 0.00420 0.79360 0.00610
Si 0.00240 0.13400 0.47290 0.00510
O1 0.09660 0.25000 0.48280 0.00800
O2 -0.17180 0.13380 0.63090 0.00970
O3 -0.05890 0.11210 0.25190 0.01070
O4 0.18280 0.05970 0.53400 0.00670
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010169
