#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/96/2009658.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_2009658
loop_
_publ_author_name
'DeBoer, B.G.'
'Young, R.A.'
'Sakthivel, A.'
_publ_section_title
;
 X-ray Rietveld structure refinement of Ca, Sr and Ba
 <i>meta</i>-antimonates
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              476
_journal_page_last               482
_journal_paper_doi               10.1107/S0108270193008480
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Ba O6 Sb2'
_chemical_formula_weight         476.84
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_space_group_name_H-M   'P -3 1 m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            1
_cell_length_a                   5.3036(4)
_cell_length_b                   5.3036(4)
_cell_length_c                   5.7602(4)
_cell_measurement_temperature    294
_cell_measurement_theta_max      67.5
_cell_measurement_theta_min      7.5
_cell_volume                     140.317(18)
_diffrn_measurement_device       'Siemens \q-2\q'
_diffrn_radiation_type           CuK\a~1,2~
_diffrn_radiation_wavelength     '1.54056, 1.54439'
_diffrn_reflns_theta_max         67.5
_exptl_absorpt_coefficient_mu    133
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.64
_exptl_crystal_description       powder
_refine_ls_goodness_of_fit_obs   '1.36 (S~wp~)'
_refine_ls_number_parameters     '18 (3 background)'
_refine_ls_R_factor_obs          '0.0501 (R~B~)'
_refine_ls_shift/esd_max         0.3
_refine_ls_wR_factor_obs         '0.229 (R~wp~)'
_cod_data_source_file            st1071.cif
_cod_data_source_block           III
_cod_original_cell_volume        140.32(2)
_cod_original_formula_sum        'Ba1 Sb2 O6'
_cod_database_code               2009658
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba .0 .0 .0
Sb 0.333333333333333 0.666666666666667 0.5
O .3875(19) .0 .3159(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ba O 2.745(10)
Sb O 1.956(10)
O O 2.433(18)
O O 2.846(10)
O O 2.953(18)
