#------------------------------------------------------------------------------
#$Date: 2016-02-20 01:53:41 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/40/2104083.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_2104083
loop_
_publ_author_name
'Rowda, Budwy'
'Avdeev, Maxim'
'Lee, Peter L.'
'Henry, Paul F.'
'Ling, Chris D.'
_publ_section_title
;
 Structures of 6H perovskites Ba₃CaSb₂O₉ and
 Ba₃SrSb₂O₉ determined by synchrotron X-ray diffraction, neutron
 powder diffraction and ab initio calculations
;
_journal_coeditor_code           KD5019
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              154
_journal_page_last               159
_journal_paper_doi               10.1107/S0108768108005041
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'Ba3 O9 Sb2 Sr'
_chemical_formula_weight         887.10
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                89.175(2)
_cell_angle_beta                 88.485(2)
_cell_angle_gamma                119.7431(11)
_cell_formula_units_Z            2
_cell_length_a                   6.08467(15)
_cell_length_b                   6.08608(15)
_cell_length_c                   15.1934(3)
_cell_measurement_temperature    298
_cell_volume                     488.10(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.597248
_exptl_absorpt_coefficient_mu    0.00233
_exptl_absorpt_correction_T_max  0.18956
_exptl_absorpt_correction_T_min  0.08137
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =      1.0000
Correction is not refined.
;
_refine_ls_goodness_of_fit_all   0.40
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_number_total             1906
_cod_data_source_file            kd5019.cif
_cod_data_source_block           BA3SRSB2O9
_cod_original_cell_volume        488.099(19)
_cod_database_code               2104083
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
-1 -x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Ba Ba1 0.9851(17) 0.0034(18) 0.7502(7) 0.0267(14) Uiso 1.0
Ba Ba2 0.3469(15) 0.6798(17) 0.9008(6) 0.0268(17) Uiso 1.0
Ba Ba3 0.3194(15) 0.6562(14) 0.5962(5) 0.0204(14) Uiso 1.0
O O1 0.5313(13) 0.4866(13) 0.7518(6) 0.0286(14) Uiso 1.0
O O2 0.5176(14) 0.0477(13) 0.7644(5) 0.0258(14) Uiso 1.0
O O3 0.8774(14) 0.2159(15) 0.8982(5) 0.0321(17) Uiso 1.0
O O4 0.4256(13) 0.2380(14) 0.9308(5) 0.0283(16) Uiso 1.0
O O5 0.8926(14) 0.6939(14) 0.8898(6) 0.0293(15) Uiso 1.0
O O6 0.9526(12) 0.4688(13) 0.7325(5) 0.0221(13) Uiso 1.0
O O7 0.7512(13) 0.1069(14) 0.5942(5) 0.0261(15) Uiso 1.0
O O8 0.7823(15) 0.5850(14) 0.5730(6) 0.0322(17) Uiso 1.0
O O9 0.3062(13) 0.1462(14) 0.6116(5) 0.0267(15) Uiso 1.0
Sb Sb1 0.3089(13) 0.6474(14) 0.1562(5) 0.0186(11) Uiso 1.0
Sb Sb2 0.3616(14) 0.6910(14) 0.3422(5) 0.0176(11) Uiso 1.0
Sr Sr1 0.0 0.0 0.0 0.0219(15) Uiso 1.0
Sr Sr2 0.0 0.0 0.5 0.0131(12) Uiso 1.0
loop_
_atom_type_symbol
_atom_type_scat_source
Ba International_Tables_Vol_C
O International_Tables_Vol_C
Sb International_Tables_Vol_C
Sr International_Tables_Vol_C
