#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/00/8100094.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_8100094
loop_
_publ_author_name
'Fornasini, Maria L.'
'Raggio, Riccardo'
'Borzone, Gabriella'
_publ_section_title
;
Crystal structure of samarium nickel aluminide, Sm₄Ni₆Al₂₃
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              77
_journal_page_last               78
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'Al23 Ni6 Sm4'
_chemical_formula_weight         1574.20
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.09(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.939(3)
_cell_length_b                   4.0967(6)
_cell_length_c                   18.320(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1100.4(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    4.751
_refine_ls_R_factor_obs          0.0170
_refine_ls_wR_factor_obs         0.0399
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               8100094
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'-x, -y, -z'
'-x, y, -z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.264510(18) 0.0000 0.218224(15) 0.00458(6) Uani 1 4 i d S . .
Sm2 Sm 0.571185(18) 0.0000 0.406962(15) 0.00499(6) Uani 1 4 i d S . .
Ni1 Ni 0.00766(5) 0.0000 0.13552(4) 0.00622(13) Uani 1 4 i d S . .
Ni2 Ni 0.22684(5) 0.0000 0.39822(4) 0.00524(13) Uani 1 4 i d S . .
Ni3 Ni 0.68971(4) 0.0000 0.06727(4) 0.00472(13) Uani 1 4 i d S . .
Al1 Al 0.08178(12) 0.0000 0.68649(10) 0.0086(3) Uani 1 4 i d S . .
Al2 Al 0.09012(11) 0.0000 0.04977(10) 0.0077(3) Uani 1 4 i d S . .
Al3 Al 0.09021(11) 0.0000 0.27962(10) 0.0081(3) Uani 1 4 i d S . .
Al4 Al 0.20237(11) 0.0000 0.52093(9) 0.0063(3) Uani 1 4 i d S . .
Al5 Al 0.25504(12) 0.0000 0.04590(10) 0.0071(3) Uani 1 4 i d S . .
Al6 Al 0.27567(12) 0.0000 0.67566(9) 0.0072(3) Uani 1 4 i d S . .
Al7 Al 0.37644(11) 0.0000 0.40471(9) 0.0081(3) Uani 1 4 i d S . .
Al8 Al 0.43258(11) 0.0000 0.05981(10) 0.0083(3) Uani 1 4 i d S . .
Al9 Al 0.46785(11) 0.0000 0.21778(10) 0.0079(3) Uani 1 4 i d S . .
Al10 Al 0.60932(11) 0.0000 0.16167(9) 0.0068(3) Uani 1 4 i d S . .
Al11 Al 0.85565(11) 0.0000 0.14255(10) 0.0068(3) Uani 1 4 i d S . .
Al12 Al 0.0000 0.0000 0.5000 0.0089(5) Uani 1 2 c 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 Al6 3.0597(13) 7_556 ?
Sm1 Al6 3.0597(13) 7_546 ?
Sm1 Al10 3.0623(13) 3_445 ?
Sm1 Al10 3.0623(13) 3_455 ?
Sm1 Al5 3.1009(17) . ?
Sm1 Al11 3.1317(13) 3_455 ?
Sm1 Al11 3.1317(13) 3_445 ?
Sm1 Al1 3.1450(14) 7_556 ?
Sm1 Al1 3.1450(14) 7_546 ?
Sm1 Al7 3.1740(18) . ?
Sm1 Al2 3.2438(19) . ?
Sm1 Al9 3.2443(18) . ?
Sm1 Ni3 3.2678(7) 3_445 ?
Sm1 Ni3 3.2678(7) 3_455 ?
Sm1 Al3 3.3814(18) . ?
Sm1 Sm1 4.0967(6) 1_545 ?
Sm1 Sm1 4.0967(6) 1_565 ?
Sm2 Al4 3.0827(14) 3 ?
Sm2 Al4 3.0827(13) 3_545 ?
Sm2 Al7 3.0882(18) . ?
Sm2 Al1 3.1300(14) 7_546 ?
Sm2 Al1 3.1300(14) 7_556 ?
Sm2 Al12 3.1473(4) 3 ?
Sm2 Al12 3.1473(4) 3_545 ?
Sm2 Al9 3.2012(18) . ?
Sm2 Al3 3.2071(14) 3_545 ?
Sm2 Al3 3.2071(14) 3 ?
Sm2 Al7 3.2158(17) 5_656 ?
Sm2 Ni2 3.2692(7) 3 ?
Sm2 Ni2 3.2692(7) 3_545 ?
Sm2 Al4 3.3215(18) 5_656 ?
Sm2 Al6 3.3387(18) 5_656 ?
Sm2 Sm2 4.0967(6) 1_545 ?
Sm2 Sm2 4.0967(6) 1_565 ?
Ni1 Al2 2.4113(19) . ?
Ni1 Al3 2.4445(18) . ?
Ni1 Al11 2.4763(18) 1_455 ?
Ni1 Al8 2.5000(11) 3_445 ?
Ni1 Al8 2.5000(11) 3_455 ?
Ni1 Al10 2.5381(11) 3_455 ?
Ni1 Al10 2.5381(11) 3_445 ?
Ni1 Al9 2.7603(12) 3_455 ?
Ni1 Al9 2.7603(12) 3_445 ?
Ni2 Al7 2.3403(19) . ?
Ni2 Al3 2.3984(19) . ?
Ni2 Al4 2.4277(18) . ?
Ni2 Al6 2.4468(10) 7_546 ?
Ni2 Al6 2.4468(10) 7_556 ?
Ni2 Al4 2.5203(11) 7_556 ?
Ni2 Al4 2.5203(11) 7_546 ?
Ni2 Sm2 3.2693(7) 3_445 ?
Ni2 Sm2 3.2693(7) 3_455 ?
Ni3 Al8 2.3791(19) 5_655 ?
Ni3 Al5 2.3986(10) 3 ?
Ni3 Al5 2.3986(10) 3_545 ?
Ni3 Al11 2.4569(18) . ?
Ni3 Al10 2.5240(18) . ?
Ni3 Al2 2.5336(11) 3_545 ?
Ni3 Al2 2.5336(11) 3 ?
Ni3 Al5 2.5507(18) 5_655 ?
Ni3 Sm1 3.2679(7) 3 ?
Ni3 Sm1 3.2679(7) 3_545 ?
Al1 Al7 2.8815(17) 7_546 ?
Al1 Al7 2.8815(17) 7_556 ?
Al1 Al11 2.890(2) 5_656 ?
Al1 Al9 2.9977(18) 7_556 ?
Al1 Al9 2.9977(18) 7_546 ?
Al1 Sm2 3.1300(14) 7_546 ?
Al1 Sm2 3.1300(14) 7_556 ?
Al1 Sm1 3.1450(14) 7_556 ?
Al1 Sm1 3.1450(14) 7_546 ?
Al2 Ni3 2.5336(11) 3_455 ?
Al2 Ni3 2.5336(11) 3_445 ?
Al2 Al5 2.657(2) . ?
Al2 Al2 2.733(3) 5 ?
Al2 Al8 2.7905(16) 7_545 ?
Al2 Al8 2.7905(16) 7 ?
Al2 Al10 2.8284(16) 3_455 ?
Al2 Al10 2.8284(16) 3_445 ?
Al3 Al9 2.7477(16) 3_445 ?
Al3 Al9 2.7477(16) 3_455 ?
Al3 Al6 2.8395(17) 7_556 ?
Al3 Al6 2.8395(17) 7_546 ?
Al3 Sm2 3.2071(14) 3_455 ?
Al3 Sm2 3.2071(14) 3_445 ?
Al4 Ni2 2.5203(11) 7_556 ?
Al4 Ni2 2.5203(11) 7_546 ?
Al4 Al6 2.608(2) . ?
Al4 Al4 2.829(2) 7_556 ?
Al4 Al4 2.829(2) 7_546 ?
Al4 Al7 2.9952(17) 7_556 ?
Al4 Al7 2.9952(17) 7_546 ?
Al4 Sm2 3.0827(13) 3_445 ?
Al4 Sm2 3.0827(13) 3_455 ?
Al4 Sm2 3.3215(18) 5_656 ?
Al5 Ni3 2.3986(10) 3_445 ?
Al5 Ni3 2.3986(10) 3_455 ?
Al5 Ni3 2.5507(18) 5_655 ?
Al5 Al5 2.615(2) 7_545 ?
Al5 Al5 2.615(2) 7 ?
Al5 Al8 2.740(2) . ?
Al5 Al11 2.7704(16) 3_455 ?
Al5 Al11 2.7704(16) 3_445 ?
Al6 Ni2 2.4468(10) 7_546 ?
Al6 Ni2 2.4468(10) 7_556 ?
Al6 Al10 2.821(2) 5_656 ?
Al6 Al3 2.8395(17) 7_556 ?
Al6 Al3 2.8395(17) 7_546 ?
Al6 Sm1 3.0597(13) 7_556 ?
Al6 Sm1 3.0597(13) 7_546 ?
Al6 Sm2 3.3387(18) 5_656 ?
Al7 Al1 2.8816(17) 7_546 ?
Al7 Al1 2.8816(17) 7_556 ?
Al7 Al12 2.9027(12) 3 ?
Al7 Al12 2.9027(12) 3_545 ?
Al7 Al4 2.9952(17) 7_556 ?
Al7 Al4 2.9952(17) 7_546 ?
Al7 Sm2 3.2158(17) 5_656 ?
Al8 Ni3 2.3791(19) 5_655 ?
Al8 Ni1 2.5000(11) 3 ?
Al8 Ni1 2.5000(11) 3_545 ?
Al8 Al10 2.701(2) . ?
Al8 Al9 2.723(2) . ?
Al8 Al2 2.7905(16) 7_545 ?
Al8 Al2 2.7905(16) 7 ?
Al9 Al11 2.7130(16) 3_445 ?
Al9 Al11 2.7130(16) 3_455 ?
Al9 Al3 2.7477(16) 3 ?
Al9 Al3 2.7477(16) 3_545 ?
Al9 Ni1 2.7602(12) 3_545 ?
Al9 Ni1 2.7602(12) 3 ?
Al9 Al10 2.821(2) . ?
Al9 Al1 2.9977(18) 7_556 ?
Al9 Al1 2.9977(18) 7_546 ?
Al10 Ni1 2.5381(11) 3_545 ?
Al10 Ni1 2.5381(11) 3 ?
Al10 Al6 2.821(2) 5_656 ?
Al10 Al2 2.8285(16) 3_545 ?
Al10 Al2 2.8285(16) 3 ?
Al10 Sm1 3.0623(13) 3 ?
Al10 Sm1 3.0623(13) 3_545 ?
Al11 Ni1 2.4763(18) 1_655 ?
Al11 Al9 2.7130(16) 3 ?
Al11 Al9 2.7130(16) 3_545 ?
Al11 Al5 2.7704(16) 3_545 ?
Al11 Al5 2.7704(16) 3 ?
Al11 Al1 2.890(2) 5_656 ?
Al11 Sm1 3.1317(13) 3 ?
Al11 Sm1 3.1317(13) 3_545 ?
Al12 Al7 2.9026(12) 3_445 ?
Al12 Al7 2.9026(12) 3_455 ?
Al12 Al7 2.9027(13) 7_556 ?
Al12 Al7 2.9027(12) 7_546 ?
Al12 Sm2 3.1473(4) 3_445 ?
Al12 Sm2 3.1473(4) 3_455 ?
Al12 Sm2 3.1473(4) 7_556 ?
Al12 Sm2 3.1473(4) 7_546 ?
