#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002843.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
_chemical_name_systematic
;
Barium erbium zinc platinum oxide (17/16/8/4/57)
;
_chemical_formula_structural       'Ba17 Er16 Zn8 Pt4 O57'
_chemical_formula_sum              'Ba17 Er16 O57 Pt4 Zn8'
_publ_section_title
;
Weitere Verbindungen zum Ba17 Ln16 Zn8 Pt4 O57-Typ mit Ln= Dy, Ho, Er, Y
;
loop_
_publ_author_name
  'Sfreddo, O'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    52
_journal_year                      1997
_journal_page_first                1067
_journal_page_last                 1071
_cell_length_a                     22.79538(100)
_cell_length_b                     22.79538(100)
_cell_length_c                     5.7003(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2962.0
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I 4/m'
_symmetry_Int_Tables_number        87
_symmetry_cell_setting             tetragonal
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_type_symbol
_atom_type_oxidation_number
  Pt4+   4.000
  Er3+   3.000
  Ba2+   2.000
  Zn2+   2.000
  O2-   -2.000
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_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   0.0051(2) -0.0005(2) 0. 0.0042(2) 0. 0.0054(3)
  Er1   0.0040(3) -0.0001(2) 0. 0.0048(3) 0. 0.0063(3)
  Er2   0.0045(3) 0.0003(2) 0. 0.0053(3) 0. 0.0060(3)
  Er3   0.0053(3) -0.0002(2) 0. 0.0048(3) 0. 0.0063(3)
  Er4   0.0045(3) -0.0003(2) 0. 0.0064(3) 0. 0.0052(3)
  Ba1   0.0084(5) 0. 0. 0.0084(5) 0. 0.0075(8)
  Ba2   0.0095(4) -0.0011(3) 0. 0.0081(4) 0. 0.0083(4)
  Ba3   0.0088(4) -0.0033(3) 0. 0.0104(4) 0. 0.0100(5)
  Ba4   0.0064(4) 0.0003(3) 0. 0.0065(4) 0. 0.0088(4)
  Ba5   0.0101(4) 0.0024(3) 0. 0.0091(4) 0. 0.0086(4)
  Zn1   0.0067(7) 0.0007(6) 0. 0.0065(7) 0. 0.0084(9)
  Zn2   0.0084(8) -0.0003(6) 0. 0.0035(7) 0. 0.0088(9)
  O1    0.007(6) 0. 0. 0.007(6) 0. 0.016(13)
  O2    0.014(6) -0.001(5) 0. 0.019(6) 0. 0.021(7)
  O3    0.005(5) 0.005(4) 0. 0.013(5) 0. 0.016(6)
  O4    0.003(4) -0.002(4) 0. 0.002(4) 0. 0.029(7)
  O5    0.005(4) -0.002(3) 0. 0.006(5) 0. 0.013(6)
  O6    0.004(3) .000(3) -0.001(3) 0.009(3) 0.005(3) 0.013(4)
  O7    0.009(3) 0.003(3) -0.001(3) 0.005(3) -0.005(3) 0.012(4)
  O8    0.017(4) -0.001(3) 0.001(3) 0.011(3) 0.001(3) 0.005(4)
  O9    0.008(3) 0.003(3) 0.005(3) 0.007(3) -0.002(3) 0.011(4)
  O10   0.011(3) -0.001(3) 0.004(3) 0.014(4) 0.003(3) 0.005(4)
_refine_ls_R_factor_all            0.1283
_cod_database_code 2002843