#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/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
loop_
_publ_author_name
'Agafonov, V'
'Kahn, A'
'Michel, D'
'Guymont, M'
_publ_section_title
;
Crystal structure of Ba Sc₂ O₄; its relation with Perovskite
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              975
_journal_page_last               981
_journal_paper_doi               10.1016/0025-5408(83)90009-0
_journal_volume                  18
_journal_year                    1983
_chemical_formula_structural     'Ba Sc2 O4'
_chemical_formula_sum            'Ba O4 Sc2'
_chemical_name_systematic        'Barium discandium oxide'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.(0)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   9.84
_cell_length_b                   5.81
_cell_length_c                   20.65
_cell_volume                     1180.6
_exptl_crystal_density_meas      4.9
_refine_ls_R_factor_all          0.05
_cod_database_code               1001251
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Sc3+ 3.000
O2- -2.000
