#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002464.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_2002464
_chemical_name_systematic
;
Barium dicalcium pentathulium pentascandium oxide
;
_chemical_formula_structural       'Ba Ca2 Tm5 Sc5 O18'
_chemical_formula_sum              'Ba Ca2 O18 Sc5 Tm5'
_publ_section_title
;
Neue Verbindungen vom Typ M3 Ln10 O18: Ba Ca2 Tm10 O18 und Ba Ca2 Tm5
Sc5 O18. Ein Beitrag zur Besetzung der Tunnelstrukturen
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Lenz, A'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_volume                    156
_journal_year                      1989
_journal_page_first                173
_journal_page_last                 179
_cell_length_a                     17.17169(220)
_cell_length_b                     17.17169(220)
_cell_length_c                     3.2292(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       824.6
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63'
_symmetry_Int_Tables_number        173
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ca2+   2.000
  Tm3+   3.000
  Sc3+   3.000
  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
  Ba1   Ba2+   2 a 0. 0. 0.237(12) 0.5  0 d
  Ba2   Ba2+   2 b 0.3333 0.6667 0.070(13) 0.5  0 d
  Ca1   Ca2+   6 c 0.331(2) 0.004(2) 0.750(1) 0.667  0 d
  Tm1   Tm3+   6 c 0.331(2) 0.004(2) 0.750(1) 0.333  0 d
  Sc1   Sc3+   6 c 0.115(1) 0.885(1) 0.25 0.556  0 d
  Tm2   Tm3+   6 c 0.115(1) 0.885(1) 0.25 0.444  0 d
  Sc2   Sc3+   6 c 0.452(1) 0.556(1) 0.216(8) 0.556  0 d
  Tm3   Tm3+   6 c 0.452(1) 0.556(1) 0.216(8) 0.444  0 d
  Sc3   Sc3+   6 c 0.778(1) 0.212(1) 0.217(8) 0.556  0 d
  Tm4   Tm3+   6 c 0.778(1) 0.212(1) 0.217(8) 0.444  0 d
  O1    O2-    6 c 0.167(3) 0.132(3) 0.205(18) 1.  0 d
  O2    O2-    6 c 0.512(3) 0.820(3) 0.229(22) 1.  0 d
  O3    O2-    6 c 0.813(4) 0.465(4) 0.229(23) 1.  0 d
  O4    O2-    6 c 0.316(4) 0.086(4) 0.229(23) 1.  0 d
  O5    O2-    6 c 0.648(3) 0.773(3) 0.230(23) 1.  0 d
  O6    O2-    6 c 0.967(3) 0.415(3) 0.224(21) 1.  0 d
_refine_ls_R_factor_all            0.083
_cod_database_code 2002464