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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/77/9007750.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_9007750
loop_
_publ_author_name
'Smith, R. W.'
'Keszler, D. A.'
_publ_section_title
;
 Structure of Ba2Cu(BO3)2
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              370
_journal_page_last               372
_journal_paper_doi               10.1107/S0108270189005950
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     Ba2Cu(BO3)2
_chemical_formula_sum            'B2 Ba2 Cu O6'
_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                   8.023
_cell_length_b                   11.290
_cell_length_c                   13.889
_cell_formula_units_Z            8
_cell_volume                     1258.061
_database_code_amcsd             0010110
_exptl_crystal_density_diffrn    4.813
_cod_original_formula_sum        'Ba2 Cu B2 O6'
_cod_database_code               9007750
_amcsd_formula_title             Ba2Cu(BO3)2
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
Ba1 0.00000 0.00000 0.00000 0.01089
Ba2 0.37931 0.25000 0.95179 0.00950
Ba3 0.16013 0.01993 0.71717 0.00874
Cu1 0.30766 0.25000 0.57279 0.01102
Cu2 0.03874 0.25000 0.30007 0.01013
B1 0.06340 0.25000 0.12900 0.01140
B2 0.48960 0.25000 0.70780 0.00760
B3 0.13370 0.42810 0.43650 0.00887
O1 0.07620 0.25000 0.70930 0.01267
O2 0.06760 0.25000 0.03360 0.01520
O3 0.43860 0.14610 0.66150 0.01140
O4 0.29930 0.47400 0.89360 0.01393
O5 0.06030 0.14720 0.18640 0.01646
O6 0.49810 0.13040 0.10550 0.01267
O7 0.19320 0.11250 0.52350 0.01267
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010110
