#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000633.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_4000633
_journal_name_full  'Chemistry of Materials'
_journal_year      2005
_chemical_formula_sum 'Gd Ni0.63 Sb2'
_chemical_formula_weight  437.74
_symmetry_cell_setting  'tetragonal'
_space_group_IT_number           129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_[local]_cod_cif_authors_sg_H-M  'P 4/n m m'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z'
 'x+1/2, -y, -z'
 '-x, y+1/2, -z'
 '-y, -x, -z'
 'y+1/2, x+1/2, -z'
 'y, -x+1/2, z'
 '-y+1/2, x, z'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 '-x-1/2, y, z'
 'x, -y-1/2, z'
 'y, x, z'
 '-y-1/2, -x-1/2, z'
 '-y, x-1/2, -z'
 'y-1/2, -x, -z'
_cell_length_a  4.3100(9)
_cell_length_b  4.3100(9)
_cell_length_c  9.3970(16)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  174.56(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  8.328
_diffrn_ambient_temperature  298(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
Gd1 Gd 0.2500 0.2500 0.76214(8) 0.0150(3) Uani 1 8 d S . .
Sb2 Sb 0.7500 0.2500 0.5000 0.0153(4) Uani 1 8 d S . .
Sb1 Sb 0.2500 0.2500 0.12966(13) 0.0214(4) Uani 1 8 d S . .
Ni1 Ni 0.7500 0.2500 0.0000 0.0184(14) Uani 0.631(13) 8 d SP . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Gd1 0.0152(4) 0.0152(4) 0.0146(5) 0.000 0.000 0.000
Sb2 0.0155(5) 0.0155(5) 0.0148(6) 0.000 0.000 0.000
Sb1 0.0209(5) 0.0209(5) 0.0223(6) 0.000 0.000 0.000
Ni1 0.0191(16) 0.0191(16) 0.017(2) 0.000 0.000 0.000
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
Gd1 Ni1 3.1048(7) 9_666 ?
Gd1 Ni1 3.1048(7) 1_556 ?
Gd1 Ni1 3.1048(7) 9_656 ?
Gd1 Ni1 3.1048(7) 1_456 ?
Gd1 Sb1 3.2128(8) 9_666 ?
Gd1 Sb1 3.2128(8) 9_556 ?
Gd1 Sb1 3.2128(8) 9_566 ?
Gd1 Sb1 3.2128(8) 9_656 ?
Gd1 Sb2 3.2729(7) 9_656 ?
Gd1 Sb2 3.2729(7) 1_455 ?
Gd1 Sb2 3.2729(7) . ?
Gd1 Sb2 3.2729(7) 9_666 ?
Sb2 Sb2 3.0476(6) 9_766 ?
Sb2 Sb2 3.0476(6) 9_656 ?
Sb2 Sb2 3.0476(6) 9_666 ?
Sb2 Sb2 3.0476(6) 9_756 ?
Sb2 Gd1 3.2729(7) 9_656 ?
Sb2 Gd1 3.2729(7) 1_655 ?
Sb2 Gd1 3.2729(7) 9_666 ?
Sb1 Ni1 2.4756(7) 9_655 ?
Sb1 Ni1 2.4756(7) 1_455 ?
Sb1 Ni1 2.4756(7) 9_665 ?
Sb1 Ni1 2.4756(7) . ?
Sb1 Gd1 3.2128(8) 9_666 ?
Sb1 Gd1 3.2128(8) 9_556 ?
Sb1 Gd1 3.2128(8) 9_566 ?
Sb1 Gd1 3.2128(8) 9_656 ?
Sb1 Gd1 3.4536(15) 1_554 ?
Ni1 Sb1 2.4756(7) 9_655 ?
Ni1 Sb1 2.4756(7) 1_655 ?
Ni1 Sb1 2.4756(7) 9_665 ?
Ni1 Gd1 3.1048(7) 1_554 ?
Ni1 Gd1 3.1048(7) 9_666 ?
Ni1 Gd1 3.1048(7) 9_656 ?
Ni1 Gd1 3.1048(7) 1_654 ?
_cod_database_code 4000633