#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:58:41 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179042 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/04/4300496.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_4300496
loop_
_publ_author_name
'Lee, Chi-Shen'
'Kuan-Chen, Wang'
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051447h
_journal_year                    2006
_chemical_formula_moiety         CuPb8In17S34
_chemical_formula_sum            'Cu In17 Pb8 S34'
_chemical_formula_weight         4763.04
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.377(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   12.664(3)
_cell_length_b                   3.8816(10)
_cell_length_c                   27.329(7)
_cell_measurement_temperature    298(2)
_cell_volume                     1339.4(6)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    5.905
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (79
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (53 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4300496
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 1.47703(8) -1.7500 0.63576(3) 0.0271(2) Uani 1 2 d S . .
Pb2 Pb 0.47874(8) 0.7500 0.13484(4) 0.0288(2) Uani 1 2 d S . .
Pb3 Pb 1.14848(7) -1.7500 0.62530(3) 0.0230(2) Uani 1 2 d S . .
Pb4 Pb 0.14808(7) 0.7500 0.12636(3) 0.0230(2) Uani 1 2 d S . .
In5 In 0.37566(10) 0.2500 -0.00374(5) 0.0100(3) Uani 1 2 d S . .
In6 In 1.12416(10) -1.7500 0.48432(5) 0.0117(3) Uani 1 2 d S . .
In7 In 1.37602(10) -1.2500 0.49562(5) 0.0104(3) Uani 1 2 d S . .
In8 In 0.12395(10) 0.7500 -0.01505(5) 0.0113(3) Uani 1 2 d S . .
M9A In 0.36262(19) 0.2500 0.24647(8) 0.0142(5) Uiso 0.560(3) 2 d SP . .
M9B Cu 0.36262(19) 0.2500 0.24647(8) 0.0142(5) Uiso 0.1866(9) 2 d SP . .
M9C In 0.3042(6) 0.2500 0.2429(2) 0.0142(5) Uiso 0.190(3) 2 d SP . .
M9D Cu 0.3042(6) 0.2500 0.2429(2) 0.0142(5) Uiso 0.0634(9) 2 d SP . .
M10 In 1.00794(15) -0.7500 0.24832(5) 0.0259(4) Uani 1 2 d S . .
M11A In 0.7002(3) 0.2500 0.25746(11) 0.0290(7) Uiso 0.480(3) 2 d SP . .
M11B Cu 0.7002(3) 0.2500 0.25746(11) 0.0290(7) Uiso 0.1601(11) 2 d SP . .
M11C In 0.6409(5) 0.2500 0.2548(2) 0.0290(7) Uiso 0.270(3) 2 d SP . .
M11D Cu 0.6409(5) 0.2500 0.2548(2) 0.0290(7) Uiso 0.0899(11) 2 d SP . .
In12 In 1.18263(10) -1.2500 0.33919(4) 0.0107(3) Uani 1 2 d S . .
In13 In 0.81421(10) -0.2500 0.15999(4) 0.0107(3) Uani 1 2 d S . .
S14 S 1.3227(4) -1.7500 0.33155(18) 0.0161(10) Uani 1 2 d S . .
S15 S 0.6817(4) 0.2500 0.34256(17) 0.0151(10) Uani 1 2 d S . .
S16 S 0.4983(5) -0.2500 0.2501(2) 0.0242(11) Uani 1 2 d S . .
S17 S 1.2946(4) -1.7500 0.54422(16) 0.0099(9) Uani 1 2 d S . .
S18 S 0.9583(4) -0.7500 0.15893(16) 0.0144(10) Uani 1 2 d S . .
S19 S 0.6733(4) 0.2500 0.1696(2) 0.0202(11) Uani 1 2 d S . .
S20 S 0.8489(4) -1.7500 0.75755(17) 0.0153(10) Uani 1 2 d S . .
S21 S 0.2953(3) 0.7500 0.04507(16) 0.0087(8) Uani 1 2 d S . .
S22 S 0.5420(4) 0.2500 0.05548(15) 0.0098(9) Uani 1 2 d S . .
S23 S 1.5418(3) -2.2500 0.55530(16) 0.0101(9) Uani 1 2 d S . .
S24 S 1.2030(3) -1.2500 0.43533(15) 0.0092(9) Uani 1 2 d S . .
S25 S 0.7970(4) -0.2500 0.06416(16) 0.0103(9) Uani 1 2 d S . .
S26 S 0.3160(4) 0.2500 0.15779(17) 0.0133(10) Uani 1 2 d S . .
S27 S 0.0665(3) 0.2500 0.04684(15) 0.0089(8) Uani 1 2 d S . .
S28 S 1.1525(5) -1.7500 0.74317(18) 0.0194(11) Uani 1 2 d S . .
S29 S 0.9330(3) -1.7500 0.45289(16) 0.0101(9) Uani 1 2 d S . .
S30 S 1.0385(4) -0.7500 0.33982(16) 0.0118(9) Uani 1 2 d S . .
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
Pb1 S15 2.888(4) 3_736 yes
Pb1 S15 2.888(4) 3_746 yes
Pb1 S23 3.090(3) . yes
Pb1 S23 3.090(3) 1_565 yes
Pb1 S16 3.111(6) 3_736 yes
Pb2 S26 2.933(4) . yes
Pb2 S26 2.933(4) 1_565 yes
Pb2 S22 3.062(3) . yes
Pb2 S22 3.062(3) 1_565 yes
Pb3 S15 2.979(4) 3_746 yes
Pb3 S15 2.979(4) 3_736 yes
Pb3 S17 2.993(4) . yes
Pb3 S29 3.010(3) 3_716 yes
Pb3 S29 3.010(3) 3_726 yes
Pb4 S26 2.958(4) 1_565 yes
Pb4 S26 2.958(4) . yes
Pb4 S21 3.007(4) . yes
Pb4 S27 3.036(3) . yes
Pb4 S27 3.036(3) 1_565 yes
In5 S22 2.557(5) . yes
In5 S21 2.605(3) . yes
In5 S21 2.605(3) 1_545 yes
In5 S25 2.638(5) 3_655 yes
In5 S22 2.661(3) 3_655 yes
In5 S22 2.661(3) 3_665 yes
In6 S29 2.506(5) . yes
In6 S24 2.600(3) 1_545 yes
In6 S24 2.600(3) . yes
In6 S17 2.607(5) . yes
In6 S29 2.725(3) 3_726 yes
In6 S29 2.725(3) 3_716 yes
In7 S23 2.558(5) 1_565 yes
In7 S17 2.609(3) . yes
In7 S17 2.609(3) 1_565 yes
In7 S24 2.639(5) . yes
In7 S23 2.647(3) 3_816 yes
In7 S23 2.647(3) 3_826 yes
In8 S27 2.500(5) 3_565 yes
In8 S25 2.603(3) 3_655 yes
In8 S25 2.603(3) 3_665 yes
In8 S21 2.620(5) . yes
In8 S27 2.710(3) 1_565 yes
In8 S27 2.710(3) . yes
M9A M9C 0.739(6) . yes
M9A S14 2.417(5) 1_475 yes
M9A S26 2.450(5) . yes
M9A S16 2.589(5) 1_565 yes
M9A S16 2.589(5) . yes
M9C S26 2.343(7) . yes
M9C S14 2.416(8) 1_475 yes
M9C S20 2.743(6) 3_636 yes
M9C S20 2.743(6) 3_646 yes
M10 S18 2.476(5) . yes
M10 S30 2.501(5) . yes
M10 S20 2.669(4) 3_736 yes
M10 S20 2.669(4) 3_726 yes
M10 S28 2.832(5) 3_726 yes
M10 S28 2.832(5) 3_736 yes
M11A M11C 0.749(6) . yes
M11A S15 2.355(6) . yes
M11A S19 2.399(6) . yes
M11A S28 2.693(5) 3_746 yes
M11A S28 2.693(5) 3_736 yes
M11C S19 2.394(8) . yes
M11C S15 2.415(7) . yes
M11C S16 2.648(7) . yes
M11C S16 2.648(7) 1_565 yes
In12 S24 2.620(4) . yes
In12 S20 2.644(5) 3_726 yes
In12 S14 2.648(4) 1_565 yes
In12 S14 2.648(4) . yes
In12 S30 2.665(4) 1_545 yes
In12 S30 2.665(4) . yes
In13 S25 2.611(5) . yes
In13 S28 2.648(5) 3_736 yes
In13 S19 2.663(4) . yes
In13 S19 2.663(4) 1_545 yes
In13 S18 2.665(4) 1_565 yes
In13 S18 2.665(4) . yes
S14 M9D 2.416(8) 1_635 no
S14 M9C 2.416(8) 1_635 no
S14 M9A 2.417(5) 1_635 no
S14 M9B 2.417(5) 1_635 no
S14 In12 2.648(4) 1_545 no
S15 Pb1 2.888(4) 3_736 no
S15 Pb1 2.888(4) 3_746 no
S15 Pb3 2.979(4) 3_746 no
S15 Pb3 2.979(4) 3_736 no
S16 M9B 2.589(5) 1_545 no
S16 M9A 2.589(5) 1_545 no
S16 M11D 2.647(7) 1_545 no
S16 M11C 2.647(7) 1_545 no
S16 Pb1 3.111(6) 3_736 no
S17 In7 2.609(3) 1_545 no
S18 In13 2.665(4) 1_545 no
S19 In13 2.663(4) 1_565 no
S20 In12 2.644(5) 3_726 no
S20 M10 2.669(4) 3_736 no
S20 M10 2.669(4) 3_726 no
S20 M9C 2.743(6) 3_636 no
S20 M9D 2.743(6) 3_636 no
S20 M9D 2.743(6) 3_646 no
S20 M9C 2.743(6) 3_646 no
S21 In5 2.605(3) 1_565 no
S22 In5 2.661(3) 3_655 no
S22 In5 2.661(3) 3_665 no
S22 Pb2 3.062(3) 1_545 no
S23 In7 2.558(5) 1_545 no
S23 In7 2.647(3) 3_816 no
S23 In7 2.647(3) 3_826 no
S23 Pb1 3.090(3) 1_545 no
S24 In6 2.600(3) 1_565 no
S25 In8 2.603(3) 3_655 no
S25 In8 2.603(3) 3_665 no
S25 In5 2.638(5) 3_655 no
S26 Pb2 2.933(4) 1_545 no
S26 Pb4 2.958(4) 1_545 no
S27 In8 2.500(5) 3_565 no
S27 In8 2.710(3) 1_545 no
S27 Pb4 3.036(3) 1_545 no
S28 In13 2.648(5) 3_736 no
S28 M11B 2.693(5) 3_746 no
S28 M11A 2.693(5) 3_746 no
S28 M11B 2.693(5) 3_736 no
S28 M11A 2.693(5) 3_736 no
S28 M10 2.832(5) 3_726 no
S28 M10 2.832(5) 3_736 no
S29 In6 2.725(3) 3_726 no
S29 In6 2.725(3) 3_716 no
S29 Pb3 3.010(3) 3_716 no
S29 Pb3 3.010(3) 3_726 no
S30 In12 2.665(3) 1_565 no
