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#$Date: 2009-12-10 18:47:15 +0200 (Thu, 10 Dec 2009) $
#$Revision: 936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011858.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_2011858
_journal_name_full               'Acta Crystallographica, Section C'
_journal_year                    2001
_journal_volume                  57
_journal_page_first              341
_journal_page_last               343
_publ_section_title
;
Tetragonal SmBa~2~Cu~3~O~7-x~ [x = 0.74(4)]
;
loop_
_publ_author_name
'Sato, Shoichi'
'Kino, Yoshihiro'
'Shibata, Atsushi'
'Nakamura, Masaru'
'Krauns, Christian'
'Shiohara, Yuh'
_chemical_formula_moiety         'Sm Ba2 Cu3 O6.26'
_chemical_formula_sum            'Ba2 Cu3 O6.26 Sm'
_chemical_formula_weight         715.85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m m m'
_symmetry_space_group_name_Hall  '-P 4 2'
_cell_length_a                   3.8780(10)
_cell_length_b                   3.878
_cell_length_c                   11.818(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     177.76(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    297.2
_exptl_crystal_density_diffrn    6.69
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Sm 0.5 0.5 0.5 .00430(3) Uani d S 1.00 . . Sm
Ba 0.5 0.5 0.19249(2) .00792(3) Uani d S 1.00 . . Ba
Cu1 0 0 0 .01057(8) Uani d S 1.00 . . Cu
Cu2 0 0 0.35607(5) .00497(5) Uani d S 1.00 . . Cu
O1 0 0 0.1531(3) .0152(3) Uani d S 1.00 . . O
O2 0 0.5 0 .016(7) Uiso d SP .13(2) . . O
O3 0 0.5 0.3735(2) .0073(3) Uani d S 1.00 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sm .00349(7) .00349 .00590(10) 0 0 0
Ba .00783(7) .00783 .00810(10) 0 0 0
Cu1 .0124(2) .0124 .0069(3) 0 0 0
Cu2 .00292(9) .00292 .0091(2) 0 0 0
O1 .0180(10) .0184 .0090(10) 0 0 0
O3 .0061(6) .0035(5) .0122(7) 0 0 0
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
Sm Cu2 . . 3.2271(4) n
Sm O3 . . 2.4480(10) yes
Ba Cu2 . . 3.3553(5) n
Ba O1 . . 2.7815(7) yes
Ba O2 . . 2.9892(4) yes
Ba O3 . . 2.888(2) yes
Cu1 O1 . . 1.810(4) yes
Cu1 O2 . . 1.9391(5) yes
Cu2 Cu2 . 9_556 3.4020(10) n
Cu2 O1 . . 2.398(4) yes
Cu2 O3 . . 1.9501(2) yes