#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/13/4001322.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_4001322
loop_
_publ_author_name
'Lange, Stefan'
'Bawohl, Melanie'
'Wilmer, Dirk'
'Meyer, Hinrich-Wilhelm'
'Wiemhöfer, Hans-Dieter'
'Nilges, T.'
_publ_section_title
;
 Polymorphism, Structural Frustration, and Electrical Properties of the
 Mixed Conductor Ag10Te4Br3
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1401
_journal_paper_doi               10.1021/cm062731p
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'Ag10 Br3 Te4'
_chemical_formula_weight         1828.8
_chemical_name_systematic        ' ?'
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.984(2)
_cell_length_b                   7.984(2)
_cell_length_c                   7.688(2)
_cell_measurement_reflns_used    1525
_cell_measurement_temperature    410
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.65
_cell_volume                     424.41(19)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      410
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'IPDS II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3670
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    25.032
_exptl_absorpt_correction_T_max  0.356
_exptl_absorpt_correction_T_min  0.266
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'dark grey'
_exptl_crystal_density_diffrn    7.153
_exptl_crystal_description       isomorphic
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.57
_refine_ls_extinction_coef       0.179(17)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.70
_refine_ls_goodness_of_fit_ref   1.19
_refine_ls_number_parameters     53
_refine_ls_number_reflns         250
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.0072
_refine_ls_shift/su_mean         0.0026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.000762I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                132
_reflns_number_total             250
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            cm062731psi20061117_043422.cif
_cod_data_source_block           Ag10Te4Br3_alpha_410K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4001322
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x-y,x,z
3 y,x,z
4 -y,x-y,z
5 -x+y,y,z
6 -x,-y,z
7 -x,-x+y,z
8 -x+y,-x,z
9 -y,-x,z
10 y,-x+y,z
11 x-y,-y,z
12 x,x-y,z
13 -x,-y,-z
14 -x+y,-x,-z
15 -y,-x,-z
16 y,-x+y,-z
17 x-y,-y,-z
18 x,y,-z
19 x,x-y,-z
20 x-y,x,-z
21 y,x,-z
22 -y,x-y,-z
23 -x+y,y,-z
24 -x,-x+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Te1_2a Te 0 0 0.1837(6) Uani 0.0406(13) 2 0.521(10) d
Te1_2b Te 0 0 0.3111(10) Uani 0.086(2) 2 0.492(11) d
Te3 Te 0.666667 0.333333 0.5 Uani 0.0744(8) 2 1 d
Br1 Br 0.5 0 0 Uani 0.0670(11) 3 1 d
Ag3_7a Ag 0.4016(16) 0.236(4) 0.2485(10) Uani 0.108(8) 24 0.125(4) d
Ag3_7b Ag 1 0.3137(11) 0.371(3) Uani 0.246(6) 12 0.429(9) d
Ag9 Ag 0.666667 0.333333 0.1952(17) Uani 0.178(9) 4 0.25(4) d
Ag10 Ag 0.0640(15) 0.2133(16) 0 Uani 0.083(6) 12 0.070(2) d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
Br -0.290 2.460 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
17.1789 2.1723 5.2358 16.579599 5.6377 0.2609 3.9851 41.4328 2.9557
Ag -0.897 1.102 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
19.2808 0.6446 16.688499 7.4726 4.8045 24.6605 1.0463 99.815598 5.179
Te -0.531 1.675 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
19.964399 4.81742 19.0138 0.420885 6.14487 28.5284 2.5239 70.840302 4.352
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
Te1_2a Te1_2a 13_555 2.824(7) yes
Te1_2a Te1_2b . 0.979(9) yes
Te1_2a Ag3_7a . 2.836(11) yes
Te1_2a Ag3_7a 2_555 2.836(12) yes
Te1_2a Ag3_7a 3_555 2.836(11) yes
Te1_2a Ag3_7a 4_555 2.84(4) yes
Te1_2a Ag3_7a 5_555 2.84(4) yes
Te1_2a Ag3_7a 6_555 2.836(11) yes
Te1_2a Ag3_7a 7_555 2.836(12) yes
Te1_2a Ag3_7a 8_555 2.836(12) yes
Te1_2a Ag3_7a 9_555 2.836(11) yes
Te1_2a Ag3_7a 10_555 2.84(4) yes
Te1_2a Ag3_7a 11_555 2.84(4) yes
Te1_2a Ag3_7a 12_555 2.836(12) yes
Te1_2a Ag3_7b 1_455 2.888(13) yes
Te1_2a Ag3_7b 2_445 2.888(13) yes
Te1_2a Ag3_7b 3_545 2.888(13) yes
Te1_2a Ag3_7b 4_545 2.888(12) yes
Te1_2a Ag3_7b 5_655 2.888(12) yes
Te1_2a Ag3_7b 6_655 2.888(13) yes
Te1_2a Ag10 . 2.070(10) yes
Te1_2a Ag10 13_555 2.070(10) yes
Te1_2a Ag10 2_555 2.070(14) yes
Te1_2a Ag10 14_555 2.070(14) yes
Te1_2a Ag10 3_555 2.070(10) yes
Te1_2a Ag10 15_555 2.070(10) yes
Te1_2a Ag10 4_555 2.070(8) yes
Te1_2a Ag10 16_555 2.070(8) yes
Te1_2a Ag10 5_555 2.070(8) yes
Te1_2a Ag10 17_555 2.070(8) yes
Te1_2a Ag10 7_555 2.070(14) yes
Te1_2a Ag10 19_555 2.070(14) yes
Te1_2b Te1_2b 13_556 2.905(11) yes
Te1_2b Ag3_7a . 2.833(11) yes
Te1_2b Ag3_7a 2_555 2.833(12) yes
Te1_2b Ag3_7a 3_555 2.833(11) yes
Te1_2b Ag3_7a 4_555 2.83(4) yes
Te1_2b Ag3_7a 5_555 2.83(4) yes
Te1_2b Ag3_7a 6_555 2.833(11) yes
Te1_2b Ag3_7a 7_555 2.833(12) yes
Te1_2b Ag3_7a 8_555 2.833(12) yes
Te1_2b Ag3_7a 9_555 2.833(11) yes
Te1_2b Ag3_7a 10_555 2.83(4) yes
Te1_2b Ag3_7a 11_555 2.83(4) yes
Te1_2b Ag3_7a 12_555 2.833(12) yes
Te1_2b Ag3_7b 1_455 2.546(9) yes
Te1_2b Ag3_7b 2_445 2.546(9) yes
Te1_2b Ag3_7b 3_545 2.546(9) yes
Te1_2b Ag3_7b 4_545 2.546(7) yes
Te1_2b Ag3_7b 5_655 2.546(7) yes
Te1_2b Ag3_7b 6_655 2.546(9) yes
Te1_2b Ag10 . 2.830(9) yes
Te1_2b Ag10 13_555 2.830(9) yes
Te1_2b Ag10 2_555 2.830(12) yes
Te1_2b Ag10 14_555 2.830(12) yes
Te1_2b Ag10 3_555 2.830(9) yes
Te1_2b Ag10 15_555 2.830(9) yes
Te1_2b Ag10 4_555 2.830(8) yes
Te1_2b Ag10 16_555 2.830(8) yes
Te1_2b Ag10 5_555 2.830(8) yes
Te1_2b Ag10 17_555 2.830(8) yes
Te1_2b Ag10 7_555 2.830(12) yes
Te1_2b Ag10 19_555 2.830(12) yes
Te3 Ag3_7a . 2.679(10) yes
Te3 Ag3_7a 14_666 2.679(10) yes
Te3 Ag3_7a 15_666 2.679(10) yes
Te3 Ag3_7a 4_655 2.68(3) yes
Te3 Ag3_7a 5_655 2.68(3) yes
Te3 Ag3_7a 18_556 2.679(10) yes
Te3 Ag3_7a 19_556 2.679(10) yes
Te3 Ag3_7a 8_665 2.679(10) yes
Te3 Ag3_7a 9_665 2.679(10) yes
Te3 Ag3_7a 22_656 2.68(3) yes
Te3 Ag3_7a 23_656 2.68(3) yes
Te3 Ag3_7a 12_555 2.679(10) yes
Te3 Ag3_7b . 2.918(8) yes
Te3 Ag3_7b 13_766 2.918(8) yes
Te3 Ag3_7b 2_545 2.918(8) yes
Te3 Ag3_7b 14_666 2.918(8) yes
Te3 Ag3_7b 3_545 2.918(8) yes
Te3 Ag3_7b 15_666 2.918(8) yes
Te3 Ag3_7b 4_655 2.918(11) yes
Te3 Ag3_7b 16_566 2.918(11) yes
Te3 Ag3_7b 5_655 2.918(11) yes
Te3 Ag3_7b 17_566 2.918(11) yes
Te3 Ag3_7b 6_765 2.918(8) yes
Te3 Ag3_7b 18_556 2.918(8) yes
Te3 Ag9 . 2.343(13) yes
Te3 Ag9 14_666 2.343(13) yes
Br1 Ag3_7a 4_655 2.654(18) yes
Br1 Ag3_7a 16_555 2.654(18) yes
Br1 Ag3_7a 7_655 2.65(2) yes
Br1 Ag3_7a 19_555 2.65(2) yes
Br1 Ag3_7a 10_555 2.654(18) yes
Br1 Ag3_7a 22_655 2.654(18) yes
Br1 Ag3_7a 12_555 2.65(2) yes
Br1 Ag3_7a 24_655 2.65(2) yes
Br1 Ag9 . 2.750(7) yes
Br1 Ag9 13_655 2.750(7) yes
Br1 Ag9 2_545 2.750(7) yes
Br1 Ag9 14_665 2.750(7) yes
Br1 Ag10 2_655 2.583(18) yes
Br1 Ag10 14_555 2.583(18) yes
Br1 Ag10 3_555 2.583(15) yes
Br1 Ag10 15_655 2.583(15) yes
Ag3_7a Ag3_7a 2_555 2.79(4) yes
Ag3_7a Ag3_7a 3_555 2.29(4) yes
Ag3_7a Ag3_7a 9_665 2.89(2) yes
Ag3_7a Ag3_7a 10_555 2.79(4) yes
Ag3_7a Ag3_7a 12_555 0.57(5) yes
Ag3_7a Ag3_7b 3_545 1.90(3) yes
Ag3_7a Ag3_7b 5_655 1.48(3) yes
Ag3_7a Ag9 . 1.899(13) yes
Ag3_7a Ag10 14_555 2.938(17) yes
Ag3_7a Ag10 3_555 2.395(12) yes
Ag3_7a Ag10 16_555 2.313(11) yes
Ag3_7a Ag10 5_555 2.715(19) yes
Ag3_7b Ag3_7b 2_545 2.504(6) yes
Ag3_7b Ag3_7b 5_755 2.504(10) yes
Ag3_7b Ag3_7b 6_765 2.975(12) yes
Ag3_7b Ag3_7b 18_556 1.99(3) yes
Ag10 Ag10 2_555 1.514(16) yes
Ag10 Ag10 14_555 2.62(2) yes
Ag10 Ag10 3_555 2.06(2) yes
Ag10 Ag10 15_555 2.214(12) yes
Ag10 Ag10 4_555 2.622(16) yes
Ag10 Ag10 16_555 1.51(2) yes
Ag10 Ag10 5_555 0.68(2) yes
Ag10 Ag10 17_555 2.950(15) yes
Ag10 Ag10 7_555 0.886(15) yes
Ag10 Ag10 19_555 2.89(2) yes
