#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002819.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_2002819
_chemical_name_systematic          'Barium dithulium zinc oxide'
_chemical_formula_structural       'Ba Tm2 Zn O5'
_chemical_formula_analytical       'Ba1.06 O5 Tm1.94 Zn1.03'
_chemical_formula_sum              'Ba O5 Tm2 Zn'
_publ_section_title
;
Roentgenstrukturanalyse von zwei Verbindungen des Kupfertyps Ba M Ln2
O5 (M= Zn, Ln= Sm, Tm) und von Ba Sm Al Zn3 O7
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Rabbow, C'
  'Panzer, S'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    52
_journal_year                      1997
_journal_page_first                546
_journal_page_last                 548
_cell_length_a                     12.258(2)
_cell_length_b                     5.6837(9)
_cell_length_c                     7.010(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       488.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Tm3+   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
  Tm1   Tm3+   4 c 0.074120(13) 0.25 0.60049(2) 1.  0 d
  Tm2   Tm3+   4 c 0.292170(13) 0.25 0.87863(2) 1.  0 d
  Ba1   Ba2+   4 c 0.39956(2) 0.25 0.42200(3) 1.  0 d
  Zn1   Zn2+   4 c 0.15058(4) 0.25 0.19055(6) 1.  0 d
  O1    O2-    8 d 0.2756(2) 0.0006(3) 0.1394(2) 1.  0 d
  O2    O2-    8 d 0.06741(15) -0.0013(3) 0.3355(2) 1.  0 d
  O3    O2-    4 c 0.1009(2) 0.25 -0.0765(3) 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
  Tm1   0.00374(5) 0. -0.00047(5) 0.00570(5) 0. 0.00397(5)
  Tm2   0.00423(5) 0. 0.00016(6) 0.00548(6) 0. 0.00461(5)
  Ba1   0.00717(8) 0. -0.00053(8) 0.00756(8) 0. 0.00916(8)
  Zn1   0.0066(2) 0. 0.0006(2) 0.0065(2) 0. 0.0058(2)
  O1    0.0217(9) 0.0045(8) 0.0058(7) 0.0190(9) 0.0065(8) 0.0156(7)
  O2    0.0206(8) 0.0064(8) 0.0043(7) 0.0093(7) 0.0016(7) 0.0196(7)
  O3    0.0096(9) 0. 0.0076(9) 0.035(2) 0. 0.0091(9)
_refine_ls_R_factor_all            0.1293