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#$Date: 2015-07-12 18:55:12 +0300 (Sun, 12 Jul 2015) $
#$Revision: 147281 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/12/7221290.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_7221290
loop_
_publ_author_name
'Gregory, D.H.'
'Mawdsley, P.R.'
'Barker, S.J.'
'Daniell, W.'
'Weston, D.P.'
_publ_section_title
;
 Synthesis, stoichiometry and structure of the quaternary scandium cuprate
 Ba3 Cu3 Sc4 O12 and of 334-phase solid solution members Ba3Cu3 Sc4-x Inx
 O12 (0 <= x <= 4)
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              806
_journal_page_last               814
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'Ba3 Cu3 In1.684 O12 Sc2.316'
_chemical_name_systematic        'Ba3 Cu3 (Sc2.316 In1.684) O12'
_space_group_IT_number           140
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9969
_cell_length_b                   11.9969
_cell_length_c                   8.4473
_cell_volume                     1215.783
_citation_journal_id_ASTM        JMACEP
_cod_data_source_file            Gregory_JMACEP_2001_1424.cif
_cod_data_source_block           Ba3Cu3In1.684O12Sc2.316
_cod_database_code               7221290
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z+1/2
y,x,-z+1/2
-x,y,-z+1/2
-y,-x,-z+1/2
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z-1/2
-y,-x,z-1/2
x,-y,z-1/2
y,x,z-1/2
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,-z+1
y+1/2,x+1/2,-z+1
-x+1/2,y+1/2,-z+1
-y+1/2,-x+1/2,-z+1
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,z
-y+1/2,-x+1/2,z
x+1/2,-y+1/2,z
y+1/2,x+1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cu2 Cu+2 0.1059 0.6059 0 1 0.0
O2 O-2 0.1266 0.1266 0.25 1 0.0
Sc1 Sc+3 0.2417 0 0.25 0.579 0.0
O1 O-2 0.1172 0.6172 0.226 1 0.0
Ba2 Ba+2 0.27821 0.77821 0 1 0.0
O3 O-2 0.236 0.502 0 1 0.0
In1 In+3 0.2417 0 0.25 0.421 0.0
Cu1 Cu+2 0.5 0 0.25 1 0.0
Ba1 Ba+2 0 0 0 1 0.0
