#------------------------------------------------------------------------------
#$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/28/2002844.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_2002844
loop_
_publ_author_name
'Sfreddo, O'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Weitere Verbindungen zum Ba17 Ln16 Zn8 Pt4 O57-Typ mit Ln= Dy, Ho, Er, Y
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              1067
_journal_page_last               1071
_journal_volume                  52
_journal_year                    1997
_chemical_formula_structural     'Ba17 Y16 Zn8 Pt4 O57'
_chemical_formula_sum            'Ba17 O57 Pt4 Y16 Zn8'
_chemical_name_systematic
;
Barium yttrium zinc platinum oxide (17/16/8/4/57)
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.84839(100)
_cell_length_b                   22.84839(100)
_cell_length_c                   5.7086(10)
_cell_volume                     2980.2
_refine_ls_R_factor_all          0.1454
_cod_database_code               2002844
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,z
y,-x,z
-x,-y,-z
x,y,-z
y,-x,-z
-y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Pt1 0.0043(2) -0.00048(14) 0. 0.0043(2) 0. 0.0059(2)
Y1 0.0036(4) 0.0006(3) 0. 0.0047(4) 0. 0.0068(5)
Y2 0.0042(4) 0.0006(3) 0. 0.0058(4) 0. 0.0054(5)
Y3 0.0046(4) 0.0003(3) 0. 0.0045(4) 0. 0.0061(5)
Y4 0.0041(4) -0.0011(3) 0. 0.0062(4) 0. 0.0054(5)
Ba1 0.0076(3) 0. 0. 0.0076(3) 0. 0.0063(6)
Ba2 0.0083(3) -0.0004(2) 0. 0.0066(3) 0. 0.0079(3)
Ba3 0.0078(3) -0.0025(2) 0. 0.0091(3) 0. 0.0090(3)
Ba4 0.0058(3) 0.0003(2) 0. 0.0062(3) 0. 0.0079(3)
Ba5 0.0089(3) 0.0019(2) 0. 0.0079(3) 0. 0.0077(3)
Zn1 0.0067(6) 0.0006(5) 0. 0.0056(5) 0. 0.0081(7)
Zn2 0.0075(6) 0.0009(4) 0. 0.0039(5) 0. 0.0086(6)
O1 0.002(4) 0. 0. 0.002(4) 0. 0.012(8)
O2 0.001(3) 0.004(3) 0. 0.009(3) 0. 0.015(4)
O3 0.008(3) -0.007(3) 0. 0.004(3) 0. 0.011(4)
O4 0.002(3) .000(3) 0. 0.008(4) 0. 0.017(4)
O5 0.007(3) 0.004(3) 0. 0.018(4) 0. 0.014(4)
O6 0.006(2) -0.001(2) 0.003(2) 0.010(2) 0.007(2) 0.011(3)
O7 0.012(2) -0.002(2) 0.008(2) 0.006(2) -0.005(2) 0.006(2)
O8 0.010(2) -0.001(2) 0.005(2) 0.011(2) 0.002(2) 0.003(3)
O9 0.014(2) 0.002(2) -0.006(2) 0.004(2) 0.001(2) 0.001(2)
O10 0.007(2) 0.004(2) 0.003(2) 0.012(3) -0.001(2) 0.007(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pt1 Pt4+ 8 h 0.35594(2) 0.08294(2) 0.5 1. 0 d
Y1 Y3+ 8 h 0.40017(5) 0.48779(5) 0. 1. 0 d
Y2 Y3+ 8 h 0.24959(5) 0.00670(5) 0.5 1. 0 d
Y3 Y3+ 8 h 0.44704(5) 0.32764(5) 0.5 1. 0 d
Y4 Y3+ 8 h 0.45035(5) 0.17368(5) 0.5 1. 0 d
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 8 h 0.38786(3) -0.22409(3) 0.5 1. 0 d
Ba3 Ba2+ 8 h 0.34190(3) 0.34969(3) 0. 1. 0 d
Ba4 Ba2+ 8 h 0.18948(3) 0.26817(3) 0. 1. 0 d
Ba5 Ba2+ 8 h 0.44172(3) 0.06721(3) 0. 1. 0 d
Zn1 Zn2+ 8 h 0.28882(6) -0.12105(6) -0.5 1. 0 d
Zn2 Zn2+ 8 h 0.36624(6) 0.42408(6) 0.5 1. 0 d
O1 O2- 2 b 0. 0. 0.5 1. 0 d
O2 O2- 8 h 0.4456(3) 0.0639(3) 0.5 1. 0 d
O3 O2- 8 h 0.3404(3) 0.3420(3) 0.5 1. 0 d
O4 O2- 8 h 0.2693(3) 0.1096(3) 0.5 1. 0 d
O5 O2- 8 h 0.2600(4) -0.2011(4) -0.5 1. 0 d
O6 O2- 16 i 0.3237(2) 0.4714(2) 0.2520(12) 1. 0 d
O7 O2- 16 i 0.3760(2) 0.1431(2) 0.7464(11) 1. 0 d
O8 O2- 16 i 0.3338(2) 0.0231(2) 0.7394(10) 1. 0 d
O9 O2- 16 i 0.2474(2) -0.0720(2) -0.2491(10) 1. 0 d
O10 O2- 16 i 0.4345(2) 0.4102(2) 0.2486(11) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pt4+ 4.000
Y3+ 3.000
Ba2+ 2.000
Zn2+ 2.000
O2- -2.000