#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/40/2104082.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_2104082
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 Ca O9 Sb2'
_chemical_formula_weight         839.56
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.384(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.99898(7)
_cell_length_b                   10.37797(19)
_cell_length_c                   14.8658(3)
_cell_measurement_temperature    298
_cell_volume                     925.23(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.182279
_exptl_absorpt_correction_T_max  0.94850
_exptl_absorpt_correction_T_min  0.56101
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 2
 Surface roughness abs. correction (Pitschke, et al.)
Terms =     0.68087E-01    0.35062E-01
Correction is refined.
;
_refine_ls_goodness_of_fit_all   1.96
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_number_total             375
_cod_data_source_file            kd5019.cif
_cod_data_source_block           BA3CASB2O9
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2104082
_cod_database_fobs_code          2104082
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z+1/2
-1 -x,-y,-z
-2 +x,-y,+z+1/2
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z+1/2
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z+1/2
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 0.0 -0.0031(5) 0.25 0.0080(9) Uiso 1.0
Ba Ba2 0.0095(2) 0.3327(3) 0.09303(9) 0.0221(9) Uiso 1.0
Ca Ca1 0.0 0.0 0.0 0.0160(9) Uiso 1.0
Sb Sb1 -0.0124(2) 0.3370(4) 0.84609(8) 0.0160(9) Uiso 1.0
O O1 0.0 0.511(3) 0.25 0.013(2) Uiso 1.0
O O2 0.300(3) 0.236(2) 0.2415(8) 0.013(2) Uiso 1.0
O O3 0.031(3) 0.809(2) 0.0875(11) 0.013(2) Uiso 1.0
O O4 0.323(3) 0.0646(18) 0.0777(9) 0.013(2) Uiso 1.0
O O5 0.768(3) 0.074(2) 0.1008(10) 0.013(2) Uiso 1.0
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba -0.023 5.520 International_Tables_Vol_C
Ca 0.371 0.807 International_Tables_Vol_C
Sb 0.075 3.813 International_Tables_Vol_C
O 0.032 0.019 International_Tables_Vol_C
