#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/06/4000637.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_4000637
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm051196a
_journal_year                    2005
_chemical_formula_sum            'Er Ni0.53 Sb2'
_chemical_formula_weight         441.88
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.275(5)
_cell_length_b                   4.275(5)
_cell_length_c                   9.200(11)
_cell_measurement_temperature    298(2)
_cell_volume                     168.1(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    8.728
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4000637
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'
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
Er1 Er 0.2500 0.2500 0.76315(9) 0.0079(4) Uani 1 8 d S . .
Sb2 Sb 0.7500 0.2500 0.5000 0.0074(4) Uani 1 8 d S . .
Sb1 Sb 0.2500 0.2500 0.13311(15) 0.0150(5) Uani 1 8 d S . .
Ni1 Ni 0.7500 0.2500 0.0000 0.0063(13) Uani 0.530(10) 8 d SP . .
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
Er1 Ni1 3.052(3) 9_666 ?
Er1 Ni1 3.052(3) 1_556 ?
Er1 Ni1 3.052(3) 9_656 ?
Er1 Ni1 3.052(3) 1_456 ?
Er1 Sb1 3.170(3) 9_666 ?
Er1 Sb1 3.170(3) 9_556 ?
Er1 Sb1 3.170(3) 9_566 ?
Er1 Sb1 3.170(3) 9_656 ?
Er1 Sb2 3.230(3) 9_656 ?
Er1 Sb2 3.230(3) 1_455 ?
Er1 Sb2 3.230(3) . ?
Er1 Sb2 3.230(3) 9_666 ?
Sb2 Sb2 3.023(4) 9_766 ?
Sb2 Sb2 3.023(4) 9_656 ?
Sb2 Sb2 3.023(4) 9_666 ?
Sb2 Sb2 3.023(4) 9_756 ?
Sb2 Er1 3.230(3) 9_656 ?
Sb2 Er1 3.230(3) 1_655 ?
Sb2 Er1 3.230(3) 9_666 ?
Sb1 Ni1 2.463(2) 9_655 ?
Sb1 Ni1 2.463(2) 1_455 ?
Sb1 Ni1 2.463(2) 9_665 ?
Sb1 Ni1 2.463(2) . ?
Sb1 Er1 3.170(3) 9_666 ?
Sb1 Er1 3.170(3) 9_556 ?
Sb1 Er1 3.170(3) 9_566 ?
Sb1 Er1 3.170(3) 9_656 ?
Sb1 Er1 3.404(4) 1_554 ?
Ni1 Sb1 2.463(2) 9_655 ?
Ni1 Sb1 2.463(2) 1_655 ?
Ni1 Sb1 2.463(2) 9_665 ?
Ni1 Er1 3.052(3) 1_554 ?
Ni1 Er1 3.052(3) 9_666 ?
Ni1 Er1 3.052(3) 9_656 ?
Ni1 Er1 3.052(3) 1_654 ?
