#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:33:09 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179506 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/03/4340360.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_4340360
loop_
_publ_author_name
'Schröder, Thorsten'
'Rosenthal, Tobias'
'Giesbrecht, Nadja'
'Nentwig, Markus'
'Maier, Stefan'
'Wang, Heng'
'Snyder, G. Jeffrey'
'Oeckler, Oliver'
_publ_section_title
;
 Nanostructures in Te/Sb/Ge/Ag (TAGS) Thermoelectric Materials Induced by
 Phase Transitions Associated with Vacancy Ordering.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7722
_journal_page_last               7729
_journal_paper_doi               10.1021/ic5010243
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'Ag0.067 Ge0.767 Sb0.133 Te'
_chemical_formula_sum            'Ag0.067 Ge0.767 Sb0.133 Te'
_chemical_formula_weight         206.71
_chemical_name_common            'silver germanium antimony telluride'
_chemical_name_systematic
; 
silver germanium antimony telluride
;
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_audit_creation_method           'TOPAS ACADEMIC 4.1 + PLATON'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.20935(2)
_cell_length_b                   4.20935(2)
_cell_length_c                   10.4922(1)
_cell_measurement_temperature    293(2)
_cell_volume                     161.0005(19)
_computing_molecular_graphics    'Diamond 3.1b'
_computing_publication_material  'TOPAS ACADEMIC 4.1'
_computing_structure_refinement  'TOPAS ACADEMIC 4.1'
_computing_structure_solution    model
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Huber G670'
_diffrn_radiation_monochromator  Ge-111
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54051
_exptl_absorpt_coefficient_mu    134.8
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
none
;
_exptl_crystal_density_diffrn    6.40
_exptl_crystal_F_000             259.4
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  metallic_light_grey
_pd_char_particle_morphology     powder
_pd_meas_number_of_points        15201
_pd_proc_ls_prof_R_factor        0.0181
_pd_proc_ls_prof_wR_factor       0.0280
_pd_proc_number_of_points        15201
_refine_ls_goodness_of_fit_all   0.947
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     27
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.0147
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        3.49739
_reflns_d_resolution_low         1.00639
_reflns_limit_h_max              3
_reflns_limit_h_min              0
_reflns_limit_k_max              3
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_total             31
_cod_data_source_file            ic5010243_si_004.cif
_cod_data_source_block           TSMN35_T
_cod_depositor_comments
'Adding full bibliography for 4340360--4340362.cif.'
_cod_original_cell_volume        161.001(3)
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               4340360
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_r_expected      0.0296
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -y,-x,z
5 x,x-y,z
6 -x+y,y,z
7 1/3+x,2/3+y,2/3+z
8 1/3-y,2/3+x-y,2/3+z
9 1/3-x+y,2/3-x,2/3+z
10 1/3-y,2/3-x,2/3+z
11 1/3+x,2/3+x-y,2/3+z
12 1/3-x+y,2/3+y,2/3+z
13 2/3+x,1/3+y,1/3+z
14 2/3-y,1/3+x-y,1/3+z
15 2/3-x+y,1/3-x,1/3+z
16 2/3-y,1/3-x,1/3+z
17 2/3+x,1/3+x-y,1/3+z
18 2/3-x+y,1/3+y,1/3+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Te Te 3 0 0 0 1 1.346(17)
Sb Sb 3 0 0 0.48340(15) 0.1333333 2.124(28)
Ge Ge 3 0 0 0.48340(15) 0.7666667 2.124(28)
Ag Ag 3 0 0 0.48340(15) 0.06666667 2.124(28)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sb Te Sb 93.24(3) 7_444 7_544 yes
Sb Te Sb 93.24(3) 7_444 7_554 yes
Sb Te Sb 93.24(3) 7_544 7_554 yes
Te Sb Te 85.56(3) 7_445 7_545 yes
Te Sb Te 85.56(3) 7_445 7_555 yes
Te Sb Te 85.56(3) 7_545 7_555 yes
Te Ag Te 85.56(3) 7_445 7_545 yes
Te Ag Te 85.56(3) 7_445 7_555 yes
Te Ag Te 85.56(3) 7_545 7_555 yes
Te Ge Te 85.56(3) 7_445 7_545 yes
Te Ge Te 85.56(3) 7_445 7_555 yes
Te Ge Te 85.56(3) 7_545 7_555 yes
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
Te Sb 2.8958(9) 7_444 yes
Te Sb 2.8958(9) 7_544 yes
Te Sb 2.8958(9) 7_554 yes
