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#$Date: 2016-03-10 15:47:34 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178088 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/13/1521347.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1521347
loop_
_publ_author_name
'Kaduk, J.A.'
'Wong-Ng, W.'
'Dillingham, J.'
'Greenwood, W.'
'Toby, B.H.'
_publ_section_title
;
 Crystal structures and reference powder patterns of Ba R2 Zn O5 (R = La,
 Nd, Sm, Eu, Gd, Dy, Ho, Y, Er and Tm)
;
_journal_name_full
;
Journal of Research of the National Institute of standards and Technology
;
_journal_page_first              147
_journal_page_last               171
_journal_paper_doi               10.6028/jres.104.011
_journal_volume                  104
_journal_year                    1999
_chemical_formula_sum            'Ba O5 Sm2 Zn'
_chemical_name_systematic        'Ba Sm2 Zn O5'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.20447
_cell_length_b                   12.58817
_cell_length_c                   5.81214
_cell_volume                     527.109
_citation_journal_id_ASTM        JRITEF
_exptl_crystal_thermal_history
;
 annealed at 850 C for 2 days, 950 C for 3 days, 1000 C for 1.5 days
;
_pd_proc_ls_prof_R_factor        0.1107
_pd_proc_ls_prof_wR_factor       0.1486
_cod_data_source_file            Kaduk_JRITEF_1999_240.cif
_cod_data_source_block           Ba1O5Sm2Zn1
_cod_original_cell_volume        527.1093
_cod_original_sg_symbol_Hall     '-P 2ac 2n (z,x,y)'
_cod_original_formula_sum        'Ba1 O5 Sm2 Zn1'
_cod_database_code               1521347
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x,-y,z+1/2
-x,-y,-z
-x-1/2,y-1/2,z
x-1/2,-y-1/2,z-1/2
x,y,-z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Sm2 Sm+3 0.3965 0.075 0.25 1 0.0
Ba1 Ba+2 0.9246 0.9012 0.25 1 0.0
O2 O-2 0.3566 0.2174 0.502 1 0.0
O3 O-2 0.0663 0.0996 0.25 1 0.0
Sm1 Sm+3 0.1186 0.292 0.25 1 0.0
O1 O-2 0.1692 0.4292 -0.0226 1 0.0
Zn1 Zn+2 0.689 0.6499 0.25 1 0.0
