#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/05/8100594.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_8100594
loop_
_publ_author_name
'Schlüter, Martin'
'Jeitschko, Wolfgang'
_publ_section_title
;
Crystal structure of the gallium-rich intermetallic compound Sm₂Ru₅Ga₉ 
with a new superstructure of the CsCl-type
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              27
_journal_page_last               28
_journal_volume                  217
_journal_year                    2002
_chemical_formula_sum            'Ga9 Ru5 Sm2'
_chemical_formula_weight         1433.53
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1630(10)
_cell_length_b                   6.1630(10)
_cell_length_c                   13.519(3)
_cell_measurement_temperature    293(2)
_cell_volume                     513.49(16)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    9.272
_cod_database_code               8100594
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.0000 0.5000 0.0000 0.00695(13) Uani 1 4 d S . .
Ru1 Ru 0.0000 0.0000 0.17970(6) 0.00559(16) Uani 1 4 d S . .
Ru2 Ru 0.0000 0.5000 0.2500 0.00488(15) Uani 1 4 d S . .
Ru3 Ru 0.0000 0.0000 0.5000 0.00474(19) Uani 1 2 d S . .
Ga1 Ga 0.29035(7) 0.29035(7) 0.15005(4) 0.00653(14) Uani 1 16 d S . .
Ga2 Ga 0.0000 0.0000 0.0000 0.0087(3) Uani 1 2 d S . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 Ga1 2.9978(6) 20 ?
Sm1 Ga1 2.9977(6) . ?
Sm1 Ga1 2.9978(6) 3 ?
Sm1 Ga1 2.9978(6) 17_565 ?
Sm1 Ga1 2.9978(6) 2_565 ?
Sm1 Ga1 2.9978(6) 18 ?
Sm1 Ga1 2.9978(6) 4_565 ?
Sm1 Ga1 2.9978(6) 19_565 ?
Sm1 Ga2 3.0815(5) 1_565 ?
Sm1 Ga2 3.0815(5) . ?
Sm1 Ru3 3.0815(5) 9_554 ?
Sm1 Ru3 3.0815(5) 9_454 ?
Sm1 Ru2 3.3798(8) . ?
Sm1 Ru2 3.3798(8) 17_565 ?
Sm1 Ru1 3.9239(7) 17 ?
Sm1 Ru1 3.9239(7) 1_565 ?
Sm1 Ru1 3.9239(7) 17_565 ?
Sm1 Ru1 3.9239(7) . ?
Ru1 Ga2 2.4293(9) . ?
Ru1 Ga1 2.5621(7) 2 ?
Ru1 Ga1 2.5622(7) 4 ?
Ru1 Ga1 2.5622(7) 3 ?
Ru1 Ga1 2.5622(7) . ?
Ru1 Ga1 2.9387(9) 26_445 ?
Ru1 Ga1 2.9387(9) 28_545 ?
Ru1 Ga1 2.9387(9) 27_455 ?
Ru1 Ga1 2.9388(9) 25 ?
Ru1 Ru2 3.2247(5) . ?
Ru1 Ru2 3.2247(5) 25 ?
Ru1 Ru2 3.2247(5) 25_455 ?
Ru1 Ru2 3.2247(5) 1_545 ?
Ru1 Sm1 3.9239(7) 1_545 ?
Ru1 Sm1 3.9239(7) 3 ?
Ru1 Sm1 3.9239(7) 3_655 ?
Ru2 Ga1 2.5879(5) 3 ?
Ru2 Ga1 2.5879(5) 27_455 ?
Ru2 Ga1 2.5879(5) 2_565 ?
Ru2 Ga1 2.5879(5) 25 ?
Ru2 Ga1 2.5879(5) 26_455 ?
Ru2 Ga1 2.5879(5) . ?
Ru2 Ga1 2.5879(5) 28 ?
Ru2 Ga1 2.5879(5) 4_565 ?
Ru2 Ru1 3.2247(5) 25 ?
Ru2 Ru1 3.2247(5) 25_455 ?
Ru2 Ru1 3.2247(5) 1_565 ?
Ru2 Sm1 3.3798(8) 11 ?
Ru3 Ga1 2.7302(7) 26_445 ?
Ru3 Ga1 2.7302(7) 9_445 ?
Ru3 Ga1 2.7302(7) 28_545 ?
Ru3 Ga1 2.7302(7) 12_455 ?
Ru3 Ga1 2.7302(7) 27_455 ?
Ru3 Ga1 2.7302(7) 11_545 ?
Ru3 Ga1 2.7302(7) 10 ?
Ru3 Ga1 2.7302(7) 25 ?
Ru3 Sm1 3.0815(5) 11 ?
Ru3 Sm1 3.0815(5) 11_545 ?
Ru3 Sm1 3.0815(5) 9_545 ?
Ru3 Sm1 3.0815(5) 9_445 ?
Ga1 Ga1 2.5842(9) 4_565 ?
Ga1 Ga1 2.5842(9) 3_655 ?
Ga1 Ru2 2.5879(5) 25 ?
Ga1 Ru3 2.7302(7) 9_554 ?
Ga1 Ga1 2.7924(13) 25 ?
Ga1 Ru1 2.9388(9) 25 ?
Ga1 Sm1 2.9977(6) 3_655 ?
Ga1 Ga2 3.2433(7) . ?
Ga1 Ga1 3.5788(10) 4 ?
Ga1 Ga1 3.5788(10) 3 ?
Ga1 Ga1 3.6546(13) 2_665 ?
Ga2 Ru1 2.4293(9) 17 ?
Ga2 Sm1 3.0815(5) 3_655 ?
Ga2 Sm1 3.0815(5) 3 ?
Ga2 Sm1 3.0815(5) 1_545 ?
Ga2 Ga1 3.2433(7) 17 ?
Ga2 Ga1 3.2433(7) 2 ?
Ga2 Ga1 3.2433(7) 20 ?
Ga2 Ga1 3.2433(7) 4 ?
Ga2 Ga1 3.2433(7) 19 ?
Ga2 Ga1 3.2433(7) 3 ?
Ga2 Ga1 3.2434(7) 18 ?
