#------------------------------------------------------------------------------
#$Date: 2011-01-02 21:00:31 +0100 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100265.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_2100265
loop_
_publ_author_name
'Howard, Christopher J.'
'Barnes, Paris W.'
'Kennedy, Brendan J.'
'Woodward, Patrick M.'
_publ_section_title
;
Structures of the ordered double perovskites Sr2YNbO6 and Sr2YTaO6
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'Nb O6 Sr2 Y'
_chemical_formula_weight         453.05
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.1660(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.81174(5)
_cell_length_b                   5.86444(5)
_cell_length_c                   8.24541(7)
_cell_volume                     280.940(13)
_diffrn_ambient_temperature      293
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (68 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2100265
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,+z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
SR -0.0067(3) 0.46802(16) 0.2512(3) 0.0166(3) Uiso 1.0 Sr
NB 0.0 0.0 0.5 0.0121(6) Uiso 1.0 Nb
Y 0.0 0.0 0.0 0.0108(5) Uiso 1.0 Y
O1 0.0765(3) 0.0206(2) 0.2646(3) 0.0165(4) Uiso 1.0 O
O2 0.2263(3) 0.3032(3) -0.0384(2) 0.0151(6) Uiso 1.0 O
O3 0.3048(3) 0.7743(3) -0.0429(2) 0.0173(6) Uiso 1.0 O
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
SR SR . 2_445 4.073(3) n
SR SR . 2_455 4.073(3) n
SR SR . 2_545 4.183(3) n
SR SR . 2_555 4.183(3) n
SR SR . -1_565 4.160(5) n
SR SR . -1_566 4.120(5) n
SR NB . 1_555 3.4262(18) n
SR NB . 1_565 3.7333(16) n
SR NB . 2_455 3.537(2) n
SR NB . 2_555 3.6099(18) n
SR Y . 1_555 3.4381(17) n
SR Y . 1_565 3.7442(17) n
SR Y . 2_455 3.5352(18) n
SR Y . 2_555 3.589(2) n
SR O1 . 1_555 2.913(3) n
SR O1 . -1_565 2.548(3) n
SR O1 . -2_455 2.822(3) n
SR O2 . 2_545 2.904(3) n
SR O2 . -1_565 2.820(3) n
SR O2 . -2_465 2.525(3) n
SR O3 . 1_555 2.6698(15) n
SR O3 . 1_565 3.2772(15) n
SR O3 . 2_455 3.328(2) n
SR O3 . 2_555 2.523(2) n
NB SR . 1_545 3.7333(16) n
NB SR . 1_555 3.4262(18) n
NB SR . 2_445 3.537(2) n
NB SR . 2_545 3.6099(18) n
NB SR . -1_556 3.4262(18) n
NB SR . -1_566 3.7333(16) n
NB SR . -2_455 3.6099(18) n
NB SR . -2_555 3.537(2) n
NB O1 . 2_545 1.9897(16) n
NB O1 . -2_455 1.9897(16) n
NB O2 . 2_545 1.9991(17) n
NB O2 . -2_455 1.9991(17) n
NB O3 . 1_555 1.996(2) n
NB O3 . -1_556 1.996(2) n
Y SR . 1_545 3.7442(17) n
Y SR . 1_555 3.4381(17) n
Y SR . 2_445 3.5352(18) n
Y SR . 2_545 3.589(2) n
Y SR . -1_555 3.4381(17) n
Y SR . -1_565 3.7442(17) n
Y SR . -2_454 3.589(2) n
Y SR . -2_554 3.5352(18) n
Y O1 . 1_555 2.2343(16) n
Y O1 . -1_555 2.2343(16) n
Y O2 . 1_545 2.2402(16) n
Y O2 . -1_565 2.2402(16) n
Y O3 . 1_555 2.229(2) n
Y O3 . -1_555 2.229(2) n
O1 SR . 1_555 2.913(3) n
O1 SR . -1_565 2.548(3) n
O1 SR . -2_554 2.822(3) n
O1 NB . 2_555 1.9897(16) n
O1 Y . 1_555 2.2343(16) n
O2 SR . 2_555 2.904(3) n
O2 SR . -1_565 2.820(3) n
O2 SR . -2_564 2.525(3) n
O2 NB . 2_555 1.9991(17) n
O2 Y . 1_565 2.2402(16) n
O3 SR . 1_545 3.2772(15) n
O3 SR . 1_555 2.6698(15) n
O3 SR . 2_445 3.328(2) n
O3 SR . 2_545 2.523(2) n
O3 NB . 1_555 1.996(2) n
O3 Y . 1_555 2.229(2) n