#------------------------------------------------------------------------------
#$Date: 2015-07-14 01:16:27 +0200 (mar 14 de jul de 2015) $
#$Revision: 151586 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/34/4513415.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_4513415
loop_
_publ_author_name
'Scavini, M.'
'Mele, P.'
'Costa, G.A.'
'Ferretti, M.'
_publ_section_title
;
 Growth and structural characterization of needlelike metastable crystals
 in the Nd-Ba-Cu-(Al)-O system
;
_journal_name_full               'Crystal Growth and Design'
_journal_page_first              1259
_journal_page_last               1263
_journal_volume                  4
_journal_year                    2004
_chemical_formula_sum            'Al2 Ba3.259 Cu0.667 Nd2 O10 Sr0.073'
_chemical_name_systematic        'Nd2 Ba3.259 Sr0.073 Cu0.667 Al2 O10'
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   11.5255
_cell_length_b                   11.5255
_cell_length_c                   6.9634
_cell_volume                     801.072
_citation_journal_id_ASTM        CGDEFU
_cod_data_source_file            Scavini_CGDEFU_2004_573.cif
_cod_data_source_block           Al2Ba3.259Cu0.667Nd2O10Sr0.073
_cod_database_code               4513415
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
y,x,z+1/2
-x+y,y,z
-x,-x+y,z+1/2
-y,-x,z
x-y,-y,z+1/2
x,x-y,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
O4 O-2 0.0711 0.3961 0.6912 1 0.0
Ba3 Ba+2 1 1 0.24497 0.888 0.0
Ba1 Ba+2 0.3333 0.6667 0.74992 1 0.0
O2 O-2 0.4212 0.5788 0.0512 1 0.0
Nd1 Nd+3 0.477063 0.522937 0.37439 1 0.0
O1 O-2 0.0973 0.1946 0.4778 1 0.0
Cu1 Cu+2 0.3333 0.6667 0.1984 1 0.0
Sr1 Sr+2 1 1 0.24497 0.11 0.0
O3 O-2 0.2437 0.4874 0.3821 1 0.0
Ba2 Ba+2 0.655276 0.827638 0.05349 1 0.0
Al1 Al+3 0.17895 0.3579 0.561 1 0.0
