#------------------------------------------------------------------------------
#$Date: 2016-02-18 13:25:00 +0100 (jue 18 de feb de 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/05/8100587.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_8100587
loop_
_publ_author_name
'Nuss, Jürgen'
'Jansen, Martin'
_publ_section_title
;
Crystal structure of discandium antimonide, Sc₂Sb
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              19
_journal_page_last               20
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'Sc2 Sb'
_chemical_formula_structural     'Sc2 Sb'
_chemical_formula_sum            'Sb Sc2'
_chemical_formula_weight         211.67
_chemical_name_common            'discandium antimonide'
_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                   4.211(1)
_cell_length_b                   4.211(1)
_cell_length_c                   7.814(3)
_cell_measurement_temperature    293(2)
_cell_volume                     138.53(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    5.075
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               8100587
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'y, 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
Sc1 Sc 0.7500 0.2500 0.0000 0.0125(7) Uani 1 2 d S . .
Sc2 Sc 0.2500 0.2500 0.3452(5) 0.0127(7) Uani 1 2 d S . .
Sb Sb 0.2500 0.2500 0.71946(15) 0.0110(5) Uani 1 2 d S . .
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
Sc1 0.0105(10) 0.0105(10) 0.0164(16) 0.000 0.000 0.000
Sc2 0.0109(10) 0.0109(10) 0.0163(19) 0.000 0.000 0.000
Sb 0.0078(5) 0.0078(5) 0.0174(9) 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
Sc1 Sc1 2.9773(8) 9_765 ?
Sc1 Sc1 2.9773(8) 9_655 ?
Sc1 Sc1 2.9773(8) 9_665 ?
Sc1 Sc1 2.9773(8) 9_755 ?
Sc1 Sb 3.0393(11) 9_666 ?
Sc1 Sb 3.0393(11) 1_554 ?
Sc1 Sb 3.0393(11) 9_656 ?
Sc1 Sb 3.0393(11) 1_654 ?
Sc1 Sc2 3.422(3) 9_655 ?
Sc1 Sc2 3.422(3) 1_655 ?
Sc1 Sc2 3.422(3) . ?
Sc1 Sc2 3.422(3) 9_665 ?
Sc2 Sb 2.924(4) . ?
Sc2 Sb 3.0199(10) 9_556 ?
Sc2 Sb 3.0199(10) 9_666 ?
Sc2 Sb 3.0199(10) 9_566 ?
Sc2 Sb 3.0199(10) 9_656 ?
Sc2 Sc1 3.422(3) 1_455 ?
Sc2 Sc1 3.422(3) 9_655 ?
Sc2 Sc1 3.422(3) 9_665 ?
Sb Sc2 3.0199(10) 9_556 ?
Sb Sc2 3.0199(10) 9_666 ?
Sb Sc2 3.0199(10) 9_566 ?
Sb Sc2 3.0199(10) 9_656 ?
Sb Sc1 3.0393(11) 1_556 ?
Sb Sc1 3.0393(11) 9_666 ?
Sb Sc1 3.0393(11) 1_456 ?
Sb Sc1 3.0393(11) 9_656 ?
