#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/07/4000795.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_4000795
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_moiety         'Cu1.75 K0.25 Pr0.67 Te2'
_chemical_formula_sum            'Cu1.75 K0.25 Pr0.67 Te2'
_chemical_formula_weight         470.03
_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                   9.9598(7)
_cell_length_b                   9.9598(7)
_cell_length_c                   4.1763(6)
_cell_measurement_temperature    293(2)
_cell_volume                     358.78(6)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       9
_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       -5
_diffrn_reflns_number            2793
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    26.396
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3227
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    6.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       0.0045(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         310
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.259
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0200
_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)+(0.0163P)²+1.4234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0439
_reflns_number_gt                307
_reflns_number_total             310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm201574a_si_001.cif
_cod_data_source_block           K0.76Pr2Cu5.24Te6
_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_sg_symbol_H-M      P6(3)/m
_cod_database_code               4000795
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 0.042(7) Uani 0.158(14) 6 d SPU
K2 K 0.0000 0.0000 0.0000 0.069(7) Uani 0.223(16) 6 d SPU
Pr Pr 0.6667 0.3333 0.2500 0.0135(2) Uani 1 6 d S
Cu Cu 0.03338(11) 0.43461(11) 0.2500 0.0179(3) Uani 0.873(3) 2 d SP
Te Te 0.27049(5) 0.38959(5) 0.2500 0.01480(19) 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'
Pr Pr -0.2180 2.8214 '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 .
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 .
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
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 . 3
Te K1 Te 120.0 2 3
K2 K1 Te 121.230(5) 4 7
K2 K1 Te 58.770(5) . 7
K1 K1 Te 121.230(5) 7_556 7
K1 K1 Te 58.770(5) 7 7
K2 K1 Te 58.770(5) 4_554 7
K2 K1 Te 121.230(5) 1_556 7
Te K1 Te 148.770(5) . 7
Te K1 Te 64.688(2) 2 7
Te K1 Te 64.688(1) 3 7
K2 K1 Te 58.770(5) 4 8_556
K2 K1 Te 121.230(5) . 8_556
K1 K1 Te 58.770(5) 7_556 8_556
K1 K1 Te 121.230(5) 7 8_556
K2 K1 Te 121.230(5) 4_554 8_556
K2 K1 Te 58.770(5) 1_556 8_556
Te K1 Te 64.688(1) . 8_556
Te K1 Te 148.770(5) 2 8_556
Te K1 Te 64.688(1) 3 8_556
Te K1 Te 129.376(3) 7 8_556
K2 K1 Te 58.770(5) 4 7_556
K2 K1 Te 121.230(5) . 7_556
K1 K1 Te 58.770(5) 7_556 7_556
K1 K1 Te 121.230(5) 7 7_556
K2 K1 Te 121.230(5) 4_554 7_556
K2 K1 Te 58.770(5) 1_556 7_556
Te K1 Te 148.770(5) . 7_556
Te K1 Te 64.688(1) 2 7_556
Te K1 Te 64.688(1) 3 7_556
Te K1 Te 62.459(10) 7 7_556
Te K1 Te 95.554(7) 8_556 7_556
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 73.135(3) 7 7
K1 K2 Te 106.865(3) . 7
K2 K2 Te 106.865(3) 4 7
K2 K2 Te 73.135(3) 4_554 7
K1 K2 Te 73.135(3) 1_554 7
K1 K2 Te 106.865(3) 7_556 7
K1 K2 Te 106.865(3) 7 .
K1 K2 Te 73.135(3) . .
K2 K2 Te 73.135(3) 4 .
K2 K2 Te 106.865(3) 4_554 .
K1 K2 Te 106.865(3) 1_554 .
K1 K2 Te 73.135(3) 7_556 .
Te K2 Te 180.000(14) 7 .
K1 K2 Te 106.865(3) 7 2
K1 K2 Te 73.135(3) . 2
K2 K2 Te 73.135(3) 4 2
K2 K2 Te 106.865(3) 4_554 2
K1 K2 Te 106.865(3) 1_554 2
K1 K2 Te 73.135(3) 7_556 2
Te K2 Te 68.053(3) 7 2
Te K2 Te 111.947(3) . 2
K1 K2 Te 106.865(3) 7 3
K1 K2 Te 73.135(3) . 3
K2 K2 Te 73.135(3) 4 3
K2 K2 Te 106.865(3) 4_554 3
K1 K2 Te 106.865(3) 1_554 3
K1 K2 Te 73.135(3) 7_556 3
Te K2 Te 68.053(3) 7 3
Te K2 Te 111.947(3) . 3
Te K2 Te 111.947(3) 2 3
K1 K2 Te 73.135(3) 7 8
K1 K2 Te 106.865(3) . 8
K2 K2 Te 106.865(3) 4 8
K2 K2 Te 73.135(3) 4_554 8
K1 K2 Te 73.135(3) 1_554 8
K1 K2 Te 106.865(3) 7_556 8
Te K2 Te 111.947(3) 7 8
Te K2 Te 68.053(3) . 8
Te K2 Te 180.0 2 8
Te K2 Te 68.053(3) 3 8
K1 K2 Te 73.135(3) 7 9
K1 K2 Te 106.865(3) . 9
K2 K2 Te 106.865(3) 4 9
K2 K2 Te 73.135(3) 4_554 9
K1 K2 Te 73.135(3) 1_554 9
K1 K2 Te 106.865(3) 7_556 9
Te K2 Te 111.947(3) 7 9
Te K2 Te 68.053(3) . 9
Te K2 Te 68.053(3) 2 9
Te K2 Te 180.000(10) 3 9
Te K2 Te 111.947(3) 8 9
Te Pr Te 79.606(13) 9_656 9_655
Te Pr Te 134.821(5) 9_656 8
Te Pr Te 83.414(10) 9_655 8
Te Pr Te 83.414(10) 9_656 8_556
Te Pr Te 134.821(5) 9_655 8_556
Te Pr Te 79.606(13) 8 8_556
Te Pr Te 83.414(10) 9_656 7_666
Te Pr Te 134.821(5) 9_655 7_666
Te Pr Te 134.821(5) 8 7_666
Te Pr Te 83.414(10) 8_556 7_666
Te Pr Te 134.821(5) 9_656 7_665
Te Pr Te 83.414(10) 9_655 7_665
Te Pr Te 83.414(10) 8 7_665
Te Pr Te 134.821(5) 8_556 7_665
Te Pr Te 79.606(13) 7_666 7_665
Te Pr Cu 47.287(11) 9_656 1_655
Te Pr Cu 47.287(11) 9_655 1_655
Te Pr Cu 130.656(12) 8 1_655
Te Pr Cu 130.656(12) 8_556 1_655
Te Pr Cu 91.536(16) 7_666 1_655
Te Pr Cu 91.536(16) 7_665 1_655
Te Pr Cu 91.536(16) 9_656 3
Te Pr Cu 91.536(16) 9_655 3
Te Pr Cu 47.287(11) 8 3
Te Pr Cu 47.287(11) 8_556 3
Te Pr Cu 130.656(12) 7_666 3
Te Pr Cu 130.656(12) 7_665 3
Cu Pr Cu 120.0 1_655 3
Te Pr Cu 130.656(12) 9_656 2_665
Te Pr Cu 130.656(12) 9_655 2_665
Te Pr Cu 91.536(16) 8 2_665
Te Pr Cu 91.536(16) 8_556 2_665
Te Pr Cu 47.287(11) 7_666 2_665
Te Pr Cu 47.287(11) 7_665 2_665
Cu Pr Cu 120.0 1_655 2_665
Cu Pr Cu 120.0 3 2_665
Te Pr Cu 94.919(16) 9_656 9_655
Te Pr Cu 45.965(17) 9_655 9_655
Te Pr Cu 46.006(17) 8 9_655
Te Pr Cu 94.949(16) 8_556 9_655
Te Pr Cu 177.779(11) 7_666 9_655
Te Pr Cu 102.615(14) 7_665 9_655
Cu Pr Cu 88.39(3) 1_655 9_655
Cu Pr Cu 47.79(2) 3 9_655
Cu Pr Cu 134.42(2) 2_665 9_655
Te Pr Cu 45.965(17) 9_656 9_656
Te Pr Cu 94.919(16) 9_655 9_656
Te Pr Cu 94.949(16) 8 9_656
Te Pr Cu 46.007(17) 8_556 9_656
Te Pr Cu 102.615(14) 7_666 9_656
Te Pr Cu 177.779(11) 7_665 9_656
Cu Pr Cu 88.39(3) 1_655 9_656
Cu Pr Cu 47.79(2) 3 9_656
Cu Pr Cu 134.42(2) 2_665 9_656
Cu Pr Cu 75.16(2) 9_655 9_656
Te Pr Cu 46.007(17) 9_656 7_666
Te Pr Cu 94.949(16) 9_655 7_666
Te Pr Cu 177.779(11) 8 7_666
Te Pr Cu 102.615(14) 8_556 7_666
Te Pr Cu 45.965(17) 7_666 7_666
Te Pr Cu 94.919(16) 7_665 7_666
Cu Pr Cu 47.79(2) 1_655 7_666
Cu Pr Cu 134.42(2) 3 7_666
Cu Pr Cu 88.39(3) 2_665 7_666
Cu Pr Cu 133.313(7) 9_655 7_666
Cu Pr Cu 86.677(16) 9_656 7_666
Te Cu Te 112.13(4) . 3_565
Te Cu Te 100.64(3) . 9
Te Cu Te 117.55(3) 3_565 9
Te Cu Te 100.64(3) . 9_556
Te Cu Te 117.55(3) 3_565 9_556
Te Cu Te 105.78(4) 9 9_556
Te Cu Cu 122.78(4) . 7_566
Te Cu Cu 58.80(4) 3_565 7_566
Te Cu Cu 135.10(6) 9 7_566
Te Cu Cu 58.75(2) 9_556 7_566
Te Cu Cu 122.78(4) . 7_565
Te Cu Cu 58.80(4) 3_565 7_565
Te Cu Cu 58.75(2) 9 7_565
Te Cu Cu 135.10(6) 9_556 7_565
Cu Cu Cu 100.60(7) 7_566 7_565
Te Cu Pr 155.95(4) . 1_455
Te Cu Pr 91.92(3) 3_565 1_455
Te Cu Pr 66.25(2) 9 1_455
Te Cu Pr 66.25(2) 9_556 1_455
Cu Cu Pr 69.13(4) 7_566 1_455
Cu Cu Pr 69.13(4) 7_565 1_455
Te Cu Pr 63.751(19) . 7_666
Te Cu Pr 63.734(19) 3_565 7_666
Te Cu Pr 161.04(3) 9 7_666
Te Cu Pr 88.453(14) 9_556 7_666
Cu Cu Pr 63.08(3) 7_566 7_666
Cu Cu Pr 119.06(5) 7_565 7_666
Pr Cu Pr 132.21(2) 1_455 7_666
Te Cu Pr 63.751(19) . 7_665
Te Cu Pr 63.734(19) 3_565 7_665
Te Cu Pr 88.453(14) 9 7_665
Te Cu Pr 161.04(3) 9_556 7_665
Cu Cu Pr 119.06(5) 7_566 7_665
Cu Cu Pr 63.08(3) 7_565 7_665
Pr Cu Pr 132.21(2) 1_455 7_665
Pr Cu Pr 75.16(2) 7_666 7_665
Cu Te Cu 127.87(4) . 2_665
Cu Te Cu 126.140(17) . 8_556
Cu Te Cu 62.45(3) 2_665 8_556
Cu Te Cu 126.140(17) . 8
Cu Te Cu 62.45(3) 2_665 8
Cu Te Cu 105.78(4) 8_556 8
Cu Te Pr 70.284(17) . 7_666
Cu Te Pr 70.260(17) 2_665 7_666
Cu Te Pr 66.46(2) 8_556 7_666
Cu Te Pr 128.43(3) 8 7_666
Cu Te Pr 70.284(17) . 7_665
Cu Te Pr 70.260(17) 2_665 7_665
Cu Te Pr 128.43(3) 8_556 7_665
Cu Te Pr 66.46(2) 8 7_665
Pr Te Pr 79.606(13) 7_666 7_665
Cu Te K1 85.90(2) . .
Cu Te K1 146.23(3) 2_665 .
Cu Te K1 99.74(2) 8_556 .
Cu Te K1 99.74(2) 8 .
Pr Te K1 131.628(9) 7_666 .
Pr Te K1 131.628(9) 7_665 .
Cu Te K2 86.07(2) . .
Cu Te K2 142.71(2) 2_665 .
Cu Te K2 113.16(3) 8_556 .
Cu Te K2 86.02(2) 8 .
Pr Te K2 145.230(11) 7_666 .
Pr Te K2 116.744(8) 7_665 .
K1 Te K2 16.865(3) . .
Cu Te K2 86.07(2) . 4
Cu Te K2 142.71(2) 2_665 4
Cu Te K2 86.02(2) 8_556 4
Cu Te K2 113.16(3) 8 4
Pr Te K2 116.744(8) 7_666 4
Pr Te K2 145.230(11) 7_665 4
K1 Te K2 16.865(3) . 4
K2 Te K2 33.731(6) . 4
Cu Te K1 86.49(2) . 7
Cu Te K1 135.305(18) 2_665 7
Cu Te K1 123.93(3) 8_556 7
Cu Te K1 74.41(2) 8 7
Pr Te K1 154.150(13) 7_666 7
Pr Te K1 103.659(9) 7_665 7
K1 Te K1 31.230(5) . 7
K2 Te K1 14.364(2) . 7
K2 Te K1 48.095(8) 4 7
Cu Te K1 86.49(2) . 7_556
Cu Te K1 135.305(18) 2_665 7_556
Cu Te K1 74.41(2) 8_556 7_556
Cu Te K1 123.93(3) 8 7_556
Pr Te K1 103.659(9) 7_666 7_556
Pr Te K1 154.150(13) 7_665 7_556
K1 Te K1 31.230(5) . 7_556
K2 Te K1 48.095(8) . 7_556
K2 Te K1 14.364(2) 4 7_556
K1 Te K1 62.459(10) 7 7_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr Te 3.2620(4) 9_656
Pr Te 3.2620(4) 9_655
Pr Te 3.2620(4) 8
Pr Te 3.2620(4) 8_556
Pr Te 3.2620(4) 7_666
Pr Te 3.2620(4) 7_665
Pr Cu 3.2670(10) 1_655
Pr Cu 3.2670(10) 3
Pr Cu 3.2670(10) 2_665
Pr Cu 3.4238(8) 9_655
Pr Cu 3.4238(8) 9_656
Pr Cu 3.4238(8) 7_666
Cu Te 2.6147(11) .
Cu Te 2.6169(11) 3_565
Cu Te 2.6184(7) 9
Cu Te 2.6184(7) 9_556
Cu Cu 2.7140(13) 7_566
Cu Cu 2.7140(13) 7_565
Cu Pr 3.2670(10) 1_455
Cu Pr 3.4238(8) 7_666
Cu Pr 3.4238(8) 7_665
Te Cu 2.6169(11) 2_665
Te Cu 2.6184(7) 8_556
Te Cu 2.6184(7) 8
Te Pr 3.2620(4) 7_666
Te Pr 3.2620(4) 7_665
