#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/28/2002843.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_2002843
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 Er16 Zn8 Pt4 O57'
_chemical_formula_sum            'Ba17 Er16 O57 Pt4 Zn8'
_chemical_name_systematic
;
Barium erbium 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                   22.79538(100)
_cell_length_b                   22.79538(100)
_cell_length_c                   5.7003(10)
_cell_volume                     2962.0
_refine_ls_R_factor_all          0.1283
_cod_database_code               2002843
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 0.35598(3) 0.08285(3) 0.5 1. 0 d
Er1 Er3+ 8 h 0.40025(3) 0.48780(3) 0. 1. 0 d
Er2 Er3+ 8 h 0.24930(3) 0.00655(3) 0.5 1. 0 d
Er3 Er3+ 8 h 0.44730(3) 0.32778(3) 0.5 1. 0 d
Er4 Er3+ 8 h 0.45034(3) 0.17408(3) 0.5 1. 0 d
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 8 h 0.38806(4) -0.22461(4) 0.5 1. 0 d
Ba3 Ba2+ 8 h 0.34246(4) 0.34971(4) 0. 1. 0 d
Ba4 Ba2+ 8 h 0.18937(4) 0.26815(4) 0. 1. 0 d
Ba5 Ba2+ 8 h 0.44183(4) 0.06728(4) 0. 1. 0 d
Zn1 Zn2+ 8 h 0.28901(8) -0.12110(8) -0.5 1. 0 d
Zn2 Zn2+ 8 h 0.36646(8) 0.42422(8) 0.5 1. 0 d
O1 O2- 2 b 0. 0. 0.5 1. 0 d
O2 O2- 8 h 0.4453(6) 0.0638(6) 0.5 1. 0 d
O3 O2- 8 h 0.3412(5) 0.3425(5) 0.5 1. 0 d
O4 O2- 8 h 0.2686(5) 0.1082(5) 0.5 1. 0 d
O5 O2- 8 h 0.2603(5) -0.2003(5) -0.5 1. 0 d
O6 O2- 16 i 0.3243(3) 0.4714(3) 0.2531(16) 1. 0 d
O7 O2- 16 i 0.3761(3) 0.1430(3) 0.7449(16) 1. 0 d
O8 O2- 16 i 0.3326(4) 0.0225(4) 0.7405(15) 1. 0 d
O9 O2- 16 i 0.2469(3) -0.0717(3) -0.2502(16) 1. 0 d
O10 O2- 16 i 0.4352(3) 0.4103(4) 0.2508(15) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pt4+ 4.000
Er3+ 3.000
Ba2+ 2.000
Zn2+ 2.000
O2- -2.000
