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#$Date: 2016-02-11 02:03:02 +0200 (Thu, 11 Feb 2016) $
#$Revision: 176343 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/07/2000776.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2000776
loop_
_publ_author_name
'Lin, H. C.'
'Liao, F. L.'
'Wang, S. L.'
_publ_section_title
;
 Structure of BaCuSi₄O₁₀
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1297
_journal_page_last               1299
_journal_paper_doi               10.1107/S0108270192001203
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Ba Cu O10 Si4'
_chemical_formula_weight         473.2
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4ab 2n -1ab'
_symmetry_space_group_name_H-M   'P 4/n c c :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.440(2)
_cell_length_b                   7.440(2)
_cell_length_c                   16.097(6)
_cell_volume                     891.0(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    7.359
_exptl_crystal_density_diffrn    3.527
_exptl_crystal_F_000             884
_cod_data_source_file            bx0572.cif
_cod_data_source_block           bx0572a
_cod_depositor_comments
;

Had to add explicit symmetry operators from the CCP4 library to force
origin choice 1.

Saulius Gra\<zulis
;
_cod_original_cell_volume        891.2(4)
_cod_original_sg_symbol_Hall     'P -4 2 -1n'
_cod_original_sg_symbol_H-M      'P 4/n c c {origin @ -4/n c n}'
_cod_original_formula_sum        'Ba1 Cu1 O10 Si4'
_cod_database_code               2000776
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2-y,1/2+x,z
1/2+y,1/2-x,z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
y,x,1/2-z
-y,-x,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2+y,-z
y,-x,-z
-y,x,-z
x,-y,1/2+z
-x,y,1/2+z
1/2-y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu .7500 -.2500 -.09440(10) .0090(10)
Ba .7500 .2500 .0 .0120(10)
Si .9822(2) -.0618(2) .15430(10) .0090(10)
O(1) .7763(5) -.0007(5) .1365(2) .0160(10)
O(2) .0247(6) .9753(6) .2500 .031(2)
O(3) .4688(5) .1130(5) .0909(3) .031(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(3) Cu O(3) 90.00(10)
O(3) Cu O(3) 90.00(10)
O(3) Cu O(3) 176.7(3)
O(1) Ba O(3) 53.60(10)
O(3) Ba O(1) 83.60(10)
O(3) Ba O(1) 77.50(10)
O(1) Ba O(1) 125.40(10)
O(1) Ba O(1) 80.9(2)
O(1) Ba O(3) 157.10(10)
O(1) Ba O(3) 53.60(10)
O(1) Ba O(3) 77.50(10)
OL(3) Ba O(3) 115.7(2)
O(1) Ba O(3) 53.60(10)
O(3) Ba O(3) 106.50(10)
O(3) Ba O(3) 106.50(10)
O(1) Ba O(3) 157.10(10)
O(3) Ba O(3) 115.7(2)
O(1) Si O(1) 108.5(3)
O(1) Si O(2) 108.9(2)
O(1) Si O(3) 105.6(2)
O(3) Cu O(3) 176.7(3)
O(3) Cu O(3) 90.00(10)
O(3) Cu O(3) 90.00(10)
O(1) Ba O(1) 125.40(10)
O(1) Ba O(1) 81.0(2)
O(1) Ba O(1) 125.40(10)
O(3) Ba O(1) 157.10(10)
O(1) Ba O(1) 125.40(10)
O(3) Ba O(3) 106.50(10)
O(1) Ba O(3) 83.60(10)
O(1) Ba O(3) 77.50(10)
O(1) Ba O(3) 157.10(10)
O(1) Ba O(3) 83.60(10)
O(1) Ba O(3) 83.60(10)
O(1) Ba O(3) 77.50(10)
O(1) Ba O(3) 53.60(10)
O(3) Ba O(3) 106.50(10)
O(1) Si O(2) 108.0(2)
O(1) Si O(3) 110.3(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu O(3) 1.922(4)
Cu O(3) 1.922(4)
Ba O(1) 2.889(4)
Ba O(1) 2.889(4)
Ba O(3) 2.749(4)
Si O(1) 1.624(4)
Si O(2) 1.596(2)
O(1) Si 1.627(4)
O(2) Si 1.596(2)
O(3) Si 1.571(4)
Cu O(3) 1.922(4)
Cu O(3) 1.922(4)
Ba O(3) 2.749(4)
Ba O(1) 2.889(4)
Ba O(3) 2.749(4)
Si O(1) 1.626(4)
Si O(3) 1.571(4)
O(2) Si 1.596(2)
O(3) Cu 1.922(4)
