#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/00/8100093.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_8100093
loop_
_publ_author_name
'Fornasini, Maria L.'
'Raggio, Riccardo'
'Borzone, Gabriella'
_publ_section_title
;
Crystal structure of samarium nickel tetraaluminide, SmNiAl₄
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              75
_journal_page_last               76
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'Al4 Ni Sm'
_chemical_formula_weight         316.98
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.0948(6)
_cell_length_b                   15.582(3)
_cell_length_c                   6.610(1)
_cell_measurement_temperature    293(2)
_cell_volume                     421.8(1)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    4.992
_refine_ls_R_factor_obs          0.0282
_refine_ls_wR_factor_obs         0.0736
_cod_database_code               8100093
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'x, y, -z+1/2'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, z'
'-x, -y, z-1/2'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm Sm 0.0000 0.38404(3) 0.2500 0.00564(19) Uani 1 4 c d S . .
Ni Ni 0.0000 0.72547(8) 0.2500 0.0058(3) Uani 1 4 c d S . .
Al1 Al 0.0000 0.19004(14) 0.0527(3) 0.0070(4) Uani 1 8 f d S . .
Al2 Al 0.0000 0.5780(2) 0.2500 0.0098(6) Uani 1 4 c d S . .
Al3 Al 0.0000 0.0000 0.0000 0.0104(6) Uani 1 4 a 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
Sm Al2 3.023(3) . ?
Sm Al1 3.0868(16) 13_455 ?
Sm Al1 3.0868(16) 15_556 ?
Sm Al1 3.0868(16) 15_456 ?
Sm Al1 3.0868(16) 13 ?
Sm Al3 3.1918(4) 7 ?
Sm Al3 3.1918(4) 5 ?
Sm Al3 3.1918(4) 5_455 ?
Sm Al3 3.1918(4) 7_455 ?
Sm Ni 3.2088(11) 5_445 ?
Sm Ni 3.2088(11) 5_545 ?
Sm Al1 3.292(2) 3 ?
Sm Al1 3.292(2) . ?
Sm Al2 3.3574(8) 9_566 ?
Sm Al2 3.3574(8) 9_565 ?
Sm Sm 4.0948(6) 1_455 ?
Sm Sm 4.0948(6) 1_655 ?
Ni Al2 2.297(4) . ?
Ni Al1 2.395(2) 11_566 ?
Ni Al1 2.395(2) 9_565 ?
Ni Al1 2.4894(13) 5_455 ?
Ni Al1 2.4894(13) 7 ?
Ni Al1 2.4894(13) 7_455 ?
Ni Al1 2.4894(13) 5 ?
Ni Sm 3.2088(11) 5 ?
Ni Sm 3.2088(11) 5_455 ?
Al1 Ni 2.395(2) 9_565 ?
Al1 Ni 2.4894(13) 5_545 ?
Al1 Ni 2.4894(13) 5_445 ?
Al1 Al1 2.608(4) 3 ?
Al1 Al1 2.858(3) 13 ?
Al1 Al1 2.858(3) 13_455 ?
Al1 Al3 2.982(2) . ?
Al1 Al2 2.990(3) 5_445 ?
Al1 Al2 2.990(3) 5_545 ?
Al1 Sm 3.0868(16) 13_455 ?
Al1 Sm 3.0868(16) 13 ?
Al2 Al3 2.8985(14) 5_455 ?
Al2 Al3 2.8985(14) 7 ?
Al2 Al3 2.8985(14) 7_455 ?
Al2 Al3 2.8985(14) 5 ?
Al2 Al1 2.990(3) 7 ?
Al2 Al1 2.990(3) 5 ?
Al2 Al1 2.990(3) 5_455 ?
Al2 Al1 2.990(3) 7_455 ?
Al2 Sm 3.3574(8) 9_566 ?
Al2 Sm 3.3574(8) 9_565 ?
Al3 Al2 2.8985(14) 13_455 ?
Al3 Al2 2.8985(14) 5_545 ?
Al3 Al2 2.8985(14) 13 ?
Al3 Al2 2.8985(14) 5_445 ?
Al3 Al1 2.982(2) 9 ?
Al3 Sm 3.1918(4) 5_545 ?
Al3 Sm 3.1918(4) 13_455 ?
Al3 Sm 3.1918(4) 5_445 ?
Al3 Sm 3.1918(4) 13 ?
