#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/07/4000793.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_4000793
loop_
_publ_author_name
'Meng, Chang-Yu'
'Chen, Hong'
'Wang, Peng'
'Chen, Ling'
_publ_section_title
;
 Syntheses, Structures, and Magnetic and Thermoelectric Properties of
 Double-Tunnel Tellurides: AxRE2Cu6--xTe6(A = K--Cs; RE = La--Nd)
;
_journal_issue                   22
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4910
_journal_paper_doi               10.1021/cm201574a
_journal_volume                  23
_journal_year                    2011
_chemical_formula_sum            'Cu1.76 K0.24 La0.67 Te2'
_chemical_formula_weight         469.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.955(3)
_cell_length_b                   9.955(3)
_cell_length_c                   4.228(3)
_cell_measurement_reflns_used    469
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4603
_cell_measurement_theta_min      2.3622
_cell_volume                     362.9(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  SCXMini
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2788
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    25.318
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2954
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    6.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             593
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.717
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.317
_refine_ls_extinction_coef       0.0020(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         315
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0225P)²+2.4654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                309
_reflns_number_total             315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm201574a_si_001.cif
_cod_data_source_block           K0.72La2Cu5.27Te6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_original_cell_volume        362.8(3)
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               4000793
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
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
K1 K 0.0000 0.0000 0.2500 0.070(8) Uani 0.219(15) 6 d SPU
K2 K 0.0000 0.0000 0.0000 0.035(8) Uani 0.143(15) 6 d SPU
La La 0.6667 0.3333 0.2500 0.0165(3) Uani 1 6 d S
Cu Cu 0.39853(14) 0.43346(13) 0.2500 0.0196(4) Uani 0.879(4) 2 d SP
Te Te 0.11478(6) 0.38719(6) 0.2500 0.0167(3) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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
K2 K1 K2 180.0 4 .
K2 K1 K1 0.0 4 7_556
K2 K1 K1 180.0 . 7_556
K2 K1 K1 180.0 4 7
K2 K1 K1 0.0 . 7
K1 K1 K1 180.0 7_556 7
K2 K1 K2 180.0 4 4_554
K2 K1 K2 0.0 . 4_554
K1 K1 K2 180.0 7_556 4_554
K1 K1 K2 0.0 7 4_554
K2 K1 K2 0.0 4 1_556
K2 K1 K2 180.0 . 1_556
K1 K1 K2 0.0 7_556 1_556
K1 K1 K2 180.0 7 1_556
K2 K1 K2 180.0 4_554 1_556
K2 K1 Te 90.0 4 2
K2 K1 Te 90.0 . 2
K1 K1 Te 90.0 7_556 2
K1 K1 Te 90.0 7 2
K2 K1 Te 90.0 4_554 2
K2 K1 Te 90.0 1_556 2
K2 K1 Te 90.0 4 .
K2 K1 Te 90.0 . .
K1 K1 Te 90.0 7_556 .
K1 K1 Te 90.0 7 .
K2 K1 Te 90.0 4_554 .
K2 K1 Te 90.0 1_556 .
Te K1 Te 120.0 2 .
K2 K1 Te 90.0 4 3
K2 K1 Te 90.0 . 3
K1 K1 Te 90.0 7_556 3
K1 K1 Te 90.0 7 3
K2 K1 Te 90.0 4_554 3
K2 K1 Te 90.0 1_556 3
Te K1 Te 120.0 2 3
Te K1 Te 120.0 . 3
K2 K1 Te 58.35(2) 4 8_556
K2 K1 Te 121.65(2) . 8_556
K1 K1 Te 58.35(2) 7_556 8_556
K1 K1 Te 121.65(2) 7 8_556
K2 K1 Te 121.65(2) 4_554 8_556
K2 K1 Te 58.35(2) 1_556 8_556
Te K1 Te 148.35(2) 2 8_556
Te K1 Te 64.810(6) . 8_556
Te K1 Te 64.810(6) 3 8_556
K2 K1 Te 121.65(2) 4 7
K2 K1 Te 58.35(2) . 7
K1 K1 Te 121.65(2) 7_556 7
K1 K1 Te 58.35(2) 7 7
K2 K1 Te 58.35(2) 4_554 7
K2 K1 Te 121.65(2) 1_556 7
Te K1 Te 64.810(6) 2 7
Te K1 Te 148.35(2) . 7
Te K1 Te 64.810(6) 3 7
Te K1 Te 129.619(13) 8_556 7
K2 K1 Te 121.65(2) 4 9
K2 K1 Te 58.35(2) . 9
K1 K1 Te 121.65(2) 7_556 9
K1 K1 Te 58.35(2) 7 9
K2 K1 Te 58.35(2) 4_554 9
K2 K1 Te 121.65(2) 1_556 9
Te K1 Te 64.810(6) 2 9
Te K1 Te 64.810(6) . 9
Te K1 Te 148.35(2) 3 9
Te K1 Te 129.619(13) 8_556 9
Te K1 Te 94.99(3) 7 9
K1 K2 K1 180.0 7 .
K1 K2 K2 180.0 7 4
K1 K2 K2 0.0 . 4
K1 K2 K2 0.0 7 4_554
K1 K2 K2 180.0 . 4_554
K2 K2 K2 180.0 4 4_554
K1 K2 K1 0.0 7 1_554
K1 K2 K1 180.0 . 1_554
K2 K2 K1 180.0 4 1_554
K2 K2 K1 0.0 4_554 1_554
K1 K2 K1 180.0 7 7_556
K1 K2 K1 0.0 . 7_556
K2 K2 K1 0.0 4 7_556
K2 K2 K1 180.0 4_554 7_556
K1 K2 K1 180.0 1_554 7_556
K1 K2 Te 107.131(14) 7 .
K1 K2 Te 72.869(14) . .
K2 K2 Te 72.869(14) 4 .
K2 K2 Te 107.131(14) 4_554 .
K1 K2 Te 107.131(14) 1_554 .
K1 K2 Te 72.869(14) 7_556 .
K1 K2 Te 72.869(14) 7 8
K1 K2 Te 107.131(14) . 8
K2 K2 Te 107.131(14) 4 8
K2 K2 Te 72.869(14) 4_554 8
K1 K2 Te 72.869(14) 1_554 8
K1 K2 Te 107.131(14) 7_556 8
Te K2 Te 68.293(13) . 8
K1 K2 Te 72.869(14) 7 7
K1 K2 Te 107.131(14) . 7
K2 K2 Te 107.131(14) 4 7
K2 K2 Te 72.869(14) 4_554 7
K1 K2 Te 72.869(14) 1_554 7
K1 K2 Te 107.131(14) 7_556 7
Te K2 Te 180.000(8) . 7
Te K2 Te 111.707(13) 8 7
K1 K2 Te 72.869(14) 7 9
K1 K2 Te 107.131(14) . 9
K2 K2 Te 107.131(14) 4 9
K2 K2 Te 72.869(14) 4_554 9
K1 K2 Te 72.869(14) 1_554 9
K1 K2 Te 107.131(14) 7_556 9
Te K2 Te 68.293(13) . 9
Te K2 Te 111.707(13) 8 9
Te K2 Te 111.707(13) 7 9
K1 K2 Te 107.131(14) 7 2
K1 K2 Te 72.869(14) . 2
K2 K2 Te 72.869(14) 4 2
K2 K2 Te 107.131(14) 4_554 2
K1 K2 Te 107.131(14) 1_554 2
K1 K2 Te 72.869(14) 7_556 2
Te K2 Te 111.707(13) . 2
Te K2 Te 180.0 8 2
Te K2 Te 68.293(13) 7 2
Te K2 Te 68.293(13) 9 2
K1 K2 Te 107.131(14) 7 3
K1 K2 Te 72.869(14) . 3
K2 K2 Te 72.869(14) 4 3
K2 K2 Te 107.131(14) 4_554 3
K1 K2 Te 107.131(14) 1_554 3
K1 K2 Te 72.869(14) 7_556 3
Te K2 Te 111.707(13) . 3
Te K2 Te 68.293(13) 8 3
Te K2 Te 68.293(13) 7 3
Te K2 Te 180.000(13) 9 3
Te K2 Te 111.707(13) 2 3
Cu La Cu 120.0 2_655 3_665
Cu La Cu 120.0 2_655 .
Cu La Cu 120.0 3_665 .
Cu La Te 46.93(2) 2_655 9_655
Cu La Te 92.144(19) 3_665 9_655
Cu La Te 130.20(2) . 9_655
Cu La Te 46.93(2) 2_655 9_656
Cu La Te 92.144(18) 3_665 9_656
Cu La Te 130.20(2) . 9_656
Te La Te 79.67(5) 9_655 9_656
Cu La Te 130.20(2) 2_655 7_666
Cu La Te 46.93(2) 3_665 7_666
Cu La Te 92.144(19) . 7_666
Te La Te 134.843(17) 9_655 7_666
Te La Te 83.37(4) 9_656 7_666
Cu La Te 130.20(2) 2_655 7_665
Cu La Te 46.93(2) 3_665 7_665
Cu La Te 92.144(19) . 7_665
Te La Te 83.37(4) 9_655 7_665
Te La Te 134.843(17) 9_656 7_665
Te La Te 79.67(5) 7_666 7_665
Cu La Te 92.144(18) 2_655 8
Cu La Te 130.20(2) 3_665 8
Cu La Te 46.93(2) . 8
Te La Te 83.37(4) 9_655 8
Te La Te 134.843(17) 9_656 8
Te La Te 134.843(17) 7_666 8
Te La Te 83.37(4) 7_665 8
Cu La Te 92.144(18) 2_655 8_556
Cu La Te 130.20(2) 3_665 8_556
Cu La Te 46.93(2) . 8_556
Te La Te 134.843(17) 9_655 8_556
Te La Te 83.37(4) 9_656 8_556
Te La Te 83.37(4) 7_666 8_556
Te La Te 134.843(17) 7_665 8_556
Te La Te 79.67(5) 8 8_556
Cu La Cu 87.82(3) 2_655 9_656
Cu La Cu 48.50(3) 3_665 9_656
Cu La Cu 134.47(3) . 9_656
Te La Cu 95.29(4) 9_655 9_656
Te La Cu 45.84(3) 9_656 9_656
Te La Cu 45.79(3) 7_666 9_656
Te La Cu 95.26(4) 7_665 9_656
Te La Cu 178.170(13) 8 9_656
Te La Cu 102.16(5) 8_556 9_656
Cu La Cu 87.82(3) 2_655 9_655
Cu La Cu 48.50(3) 3_665 9_655
Cu La Cu 134.47(3) . 9_655
Te La Cu 45.84(3) 9_655 9_655
Te La Cu 95.29(4) 9_656 9_655
Te La Cu 95.26(4) 7_666 9_655
Te La Cu 45.79(3) 7_665 9_655
Te La Cu 102.16(5) 8 9_655
Te La Cu 178.170(13) 8_556 9_655
Cu La Cu 76.01(5) 9_656 9_655
Cu La Cu 48.50(3) 2_655 8
Cu La Cu 134.47(3) 3_665 8
Cu La Cu 87.82(4) . 8
Te La Cu 45.79(3) 9_655 8
Te La Cu 95.26(4) 9_656 8
Te La Cu 178.170(13) 7_666 8
Te La Cu 102.16(5) 7_665 8
Te La Cu 45.84(3) 8 8
Te La Cu 95.29(4) 8_556 8
Cu La Cu 133.595(18) 9_656 8
Cu La Cu 86.06(4) 9_655 8
Te Cu Te 107.50(6) 8 8_556
Te Cu Te 116.43(4) 8 2_665
Te Cu Te 116.43(4) 8_556 2_665
Te Cu Te 100.32(4) 8 .
Te Cu Te 100.32(4) 8_556 .
Te Cu Te 113.52(5) 2_665 .
Te Cu Cu 135.08(7) 8 7_666
Te Cu Cu 58.24(4) 8_556 7_666
Te Cu Cu 58.19(5) 2_665 7_666
Te Cu Cu 123.30(5) . 7_666
Te Cu Cu 58.24(4) 8 7_665
Te Cu Cu 135.08(7) 8_556 7_665
Te Cu Cu 58.19(5) 2_665 7_665
Te Cu Cu 123.30(5) . 7_665
Cu Cu Cu 99.88(9) 7_666 7_665
Te Cu La 66.87(3) 8 .
Te Cu La 66.87(3) 8_556 .
Te Cu La 90.46(4) 2_665 .
Te Cu La 156.01(5) . .
Cu Cu La 68.58(5) 7_666 .
Cu Cu La 68.58(5) 7_665 .
Te Cu La 160.96(4) 8 7_666
Te Cu La 87.26(5) 8_556 7_666
Te Cu La 64.42(2) 2_665 7_666
Te Cu La 64.40(2) . 7_666
Cu Cu La 62.91(4) 7_666 7_666
Cu Cu La 119.15(7) 7_665 7_666
La Cu La 131.50(3) . 7_666
Te Cu La 87.26(5) 8 7_665
Te Cu La 160.96(4) 8_556 7_665
Te Cu La 64.42(2) 2_665 7_665
Te Cu La 64.40(2) . 7_665
Cu Cu La 119.15(6) 7_666 7_665
Cu Cu La 62.91(4) 7_665 7_665
La Cu La 131.50(3) . 7_665
La Cu La 76.01(5) 7_666 7_665
Cu Te Cu 107.50(6) 9 9_556
Cu Te Cu 63.57(4) 9 3_565
Cu Te Cu 63.57(4) 9_556 3_565
Cu Te Cu 125.28(3) 9 .
Cu Te Cu 125.28(3) 9_556 .
Cu Te Cu 126.48(5) 3_565 .
Cu Te La 129.03(4) 9 7_666
Cu Te La 66.20(4) 9_556 7_666
Cu Te La 69.78(2) 3_565 7_666
Cu Te La 69.76(2) . 7_666
Cu Te La 66.20(4) 9 7_665
Cu Te La 129.03(4) 9_556 7_665
Cu Te La 69.78(2) 3_565 7_665
Cu Te La 69.76(2) . 7_665
La Te La 79.67(5) 7_666 7_665
Cu Te K1 99.87(3) 9 .
Cu Te K1 99.87(3) 9_556 .
Cu Te K1 148.01(3) 3_565 .
Cu Te K1 85.51(3) . .
La Te K1 131.02(2) 7_666 .
La Te K1 131.02(2) 7_665 .
Cu Te K2 85.77(3) 9 .
Cu Te K2 113.66(3) 9_556 .
Cu Te K2 144.15(3) 3_565 .
Cu Te K2 85.71(3) . .
La Te K2 144.681(13) 7_666 .
La Te K2 116.01(3) 7_665 .
K1 Te K2 17.131(14) . .
Cu Te K2 113.66(3) 9 4
Cu Te K2 85.77(3) 9_556 4
Cu Te K2 144.15(3) 3_565 4
Cu Te K2 85.71(3) . 4
La Te K2 116.01(3) 7_666 4
La Te K2 144.681(14) 7_665 4
K1 Te K2 17.131(14) . 4
K2 Te K2 34.26(3) . 4
Cu Te K1 73.90(4) 9 7
Cu Te K1 124.68(4) 9_556 7
Cu Te K1 136.22(3) 3_565 7
Cu Te K1 86.18(2) . 7
La Te K1 153.495(16) 7_666 7
La Te K1 102.86(4) 7_665 7
K1 Te K1 31.65(2) . 7
K2 Te K1 14.521(8) . 7
K2 Te K1 48.78(4) 4 7
Cu Te K1 124.68(4) 9 7_556
Cu Te K1 73.90(4) 9_556 7_556
Cu Te K1 136.22(3) 3_565 7_556
Cu Te K1 86.18(2) . 7_556
La Te K1 102.86(4) 7_666 7_556
La Te K1 153.495(16) 7_665 7_556
K1 Te K1 31.65(2) . 7_556
K2 Te K1 48.78(4) . 7_556
K2 Te K1 14.521(8) 4 7_556
K1 Te K1 63.30(4) 7 7_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La Cu 3.2832(15) 2_655
La Cu 3.2832(15) 3_665
La Cu 3.2832(15) .
La Te 3.2999(13) 9_655
La Te 3.2999(13) 9_656
La Te 3.2999(13) 7_666
La Te 3.2999(13) 7_665
La Te 3.2999(13) 8
La Te 3.2999(13) 8_556
La Cu 3.4331(15) 9_656
La Cu 3.4331(15) 9_655
La Cu 3.4331(15) 8
Cu Te 2.6212(16) 8
Cu Te 2.6212(16) 8_556
Cu Te 2.6226(14) 2_665
Cu Te 2.6249(15) .
Cu Cu 2.762(2) 7_666
Cu Cu 2.762(2) 7_665
Cu La 3.4331(15) 7_666
Cu La 3.4331(15) 7_665
Te Cu 2.6212(16) 9
Te Cu 2.6212(16) 9_556
Te Cu 2.6226(14) 3_565
Te La 3.2999(13) 7_666
Te La 3.2999(13) 7_665
