#------------------------------------------------------------------------------
#$Date: 2011-01-02 21:00:31 +0100 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012921.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_2012921
loop_
_publ_author_name
'Ijjaali, Ismail'
'Ibers, James A.'
_publ_section_title
;
Dineodymium tritelluride, Nd~2~Te~3~
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i124
_journal_page_last               i125
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Nd2 Te3'
_chemical_formula_sum            'Nd2 Te3'
_chemical_formula_weight         671.28
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1856(5)
_cell_length_b                   4.3869(2)
_cell_length_c                   11.8687(5)
_cell_measurement_temperature    153(2)
_cell_volume                     634.47(5)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    7.028
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012921
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Nd1 0.01532(3) 0.2500 0.31245(2) 0.00639(11) Uani d S 1 . . Nd
Nd2 0.19600(2) 0.2500 0.00074(3) 0.00673(11) Uani d S 1 . . Nd
Te1 0.11962(3) 0.2500 0.55688(3) 0.00653(12) Uani d S 1 . . Te
Te2 0.27404(3) 0.2500 0.29999(3) 0.00711(12) Uani d S 1 . . Te
Te3 0.45621(3) 0.2500 0.62357(3) 0.00612(12) Uani d S 1 . . Te
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Nd1 0.00570(18) 0.00789(17) 0.00559(17) 0.000 -0.00004(10) 0.000
Nd2 0.00525(19) 0.00757(17) 0.00737(18) 0.000 0.00066(10) 0.000
Te1 0.0058(2) 0.00784(19) 0.0060(2) 0.000 0.00075(13) 0.000
Te2 0.0053(2) 0.00965(19) 0.0064(2) 0.000 0.00095(13) 0.000
Te3 0.0057(2) 0.00745(19) 0.0052(2) 0.000 -0.00039(12) 0.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nd1 Te1 5_556 3.1496(3) ?
Nd1 Te1 5_566 3.1496(3) ?
Nd1 Te3 2_554 3.1555(3) ?
Nd1 Te3 2_564 3.1555(3) ?
Nd1 Te2 . 3.1562(5) ?
Nd1 Te1 . 3.1672(5) ?
Nd1 Te2 6_556 3.2288(5) ?
Nd2 Te1 2_564 3.2099(4) ?
Nd2 Te1 2_554 3.2099(4) ?
Nd2 Te3 2_554 3.2213(4) ?
Nd2 Te3 2_564 3.2213(4) ?
Nd2 Te2 2_554 3.2590(4) ?
Nd2 Te2 2_564 3.2590(4) ?
Nd2 Te3 6_556 3.2733(5) ?
Nd2 Te2 . 3.6769(5) ?
Te1 Nd1 5_566 3.1496(3) ?
Te1 Nd1 5_556 3.1496(3) ?
Te1 Nd2 2_565 3.2099(4) ?
Te1 Nd2 2 3.2099(4) ?
Te2 Nd1 6_656 3.2288(5) ?
Te2 Nd2 2_565 3.2590(4) ?
Te2 Nd2 2 3.2590(4) ?
Te3 Nd1 2_565 3.1555(3) ?
Te3 Nd1 2 3.1555(3) ?
Te3 Nd2 2 3.2213(4) ?
Te3 Nd2 2_565 3.2213(4) ?
Te3 Nd2 6_656 3.2733(5) ?