#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (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_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
