#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/12/1001251.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_1001251
_chemical_name_systematic          'Barium discandium oxide'
_chemical_formula_structural       'Ba Sc2 O4'
_chemical_formula_sum              'Ba O4 Sc2'
_publ_section_title
;
Crystal structure of Ba Sc~2~ O~4~; its relation with Perovskite
;
loop_
_publ_author_name
  'Agafonov, V'
  'Kahn, A'
  'Michel, D'
  'Guymont, M'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    18
_journal_year                      1983
_journal_page_first                975
_journal_page_last                 981
_cell_length_a                     9.84
_cell_length_b                     5.81
_cell_length_c                     20.65
_cell_angle_alpha                  90
_cell_angle_beta                   90.(0)
_cell_angle_gamma                  90
_cell_volume                       1180.6
_cell_formula_units_Z              12
_exptl_crystal_density_meas        4.9
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  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+   4 f 0. 0.109(1) 0.25 1.  0 d
  Ba2   Ba2+   8 e 0.3344(2) 0.109(1) 0.1385(1) 1.  0 d
  Sc1   Sc3+   8 e 0.1662(2) 0.608(2) 0.1969(5) 1.  0 d
  Sc2   Sc3+   8 e 0.1640(5) 0.619(2) 0.0530(2) 1.  0 d
  Sc3   Sc3+   8 e 0.0028(5) 0.117(2) 0.0697(3) 1.  0 d
  O1    O2-    4 f 0. 0.570(9) 0.25 1.  0 d
  O2    O2-    8 e 0.264(2) 0.373(7) 0.248(1) 1.  0 d
  O3    O2-    8 e 0.065(3) 0.839(5) 0.123(1) 1.  0 d
  O4    O2-    8 e 0.103(2) 0.356(5) 0.121(1) 1.  0 d
  O5    O2-    8 e 0.336(2) 0.653(4) 0.121(1) 1.  0 d
  O6    O2-    8 e 0.153(2) 0.943(5) 0.0025(10) 1.  0 d
  O7    O2-    4 b 0. 0.5 0. 1.  0 d
_refine_ls_R_factor_all            0.05
_cod_database_code 1001251