#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/49/4324909.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_4324909
loop_
_publ_author_name
'Lukáš Palatinus'
'Mariana Klementová'
'Vladislav Dřínek'
'Markéta Jarošová'
'Václav Petříček'
_publ_section_title
;
 An Incommensurately Modulated Structure of η'-Phase of Cu3+xSi
 Determined by Quantitative Electron Diffraction Tomography
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3743
_journal_page_last               3751
_journal_paper_doi               10.1021/ic200102z
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Cu6.626 Ge Si'
_chemical_formula_weight         524.3
_chemical_name_systematic        ' ?'
_space_group_IT_number           162
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_space_group_name_H-M   'P -3 1 m'
_audit_creation_method           'Jana2006 Version : 09/09/2010'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            48
_cell_length_a                   16.4336
_cell_length_b                   16.4336
_cell_length_c                   22.2284
_cell_measurement_temperature    293
_cell_volume                     5198.814
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'transmission electron microscope'
_diffrn_measurement_device_type  'Philips CM120'
_diffrn_measurement_method       ο-scan
_diffrn_radiation_type           electrons
_diffrn_radiation_wavelength     0.0335
_diffrn_reflns_av_R_equivalents  0.1675
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6383
_exptl_absorpt_coefficient_mu    0
_exptl_crystal_density_diffrn    8.0363
_exptl_crystal_F_000             11392
_cod_data_source_file            ic200102z_si_001.cif
_cod_data_source_block           I
_cod_original_cell_volume        5198.813
_cod_original_sg_symbol_Hall     '-P 3;-2'
_cod_original_formula_sum        'Cu6.626 Ge1 Si1'
_cod_database_code               4324909
_cod_database_fobs_code          4324909
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+y,y,-z
6 x,x-y,-z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 y,x,z
11 x-y,-y,z
12 -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
Cu1 Cu 0 0 0.333171 Uiso 0.0253 2 1 d
Cu2 Cu 0.25011 0 0.334318 Uiso 0.0253 6 1 d
Cu3 Cu 0.666667 0.333333 0.378308 Uiso 0.0253 4 1 d
Cu4 Cu 0.248657 0 -0.000352 Uiso 0.0253 6 1 d
Cu5 Cu 0 0 0 Uiso 0.0253 1 1 d
Cu6 Cu 0.418373 0.08899 0.044374 Uiso 0.0253 12 1 d
Cu7 Cu 0.489811 0.244718 0.219169 Uiso 0.0253 12 1 d
Cu8 Cu 0.243058 0 0.447464 Uiso 0.0253 6 1 d
Cu9 Cu 0.424192 0.087655 0.289583 Uiso 0.0253 12 1 d
Cu10 Cu 0.666667 0.333333 0.062011 Uiso 0.0253 4 1 d
Cu11 Cu 0.608103 0.215346 0.279012 Uiso 0.0253 12 1 d
Cu12 Cu 0.32219 0.162002 0.280357 Uiso 0.0253 12 1 d
Cu13 Cu 0.509013 0 0.449433 Uiso 0.0253 6 1 d
Cu14 Cu 0.757182 0 0.11567 Uiso 0.0253 6 1 d
Cu15 Cu 0.744047 0 0.334042 Uiso 0.0253 6 1 d
Cu16 Cu 0.38176 0.38176 0.058 Uiso 0.0253 6 1 d
Cu17 Cu 0.563387 0.155446 0.383218 Uiso 0.0253 12 1 d
Cu18 Cu 0.596138 0.155284 0.05802 Uiso 0.0253 12 1 d
Cu19 Cu 0.491388 -0.000057 0.113798 Uiso 0.0253 6 1 d
Cu20 Cu 0.672846 0.088488 0.394624 Uiso 0.0253 12 1 d
Cu21 Cu 0.5 0 0 Uiso 0.0253 3 1 d
Cu22 Cu 0.789248 0.150886 0.056136 Uiso 0.0253 12 1 d
Cu23 Cu 0.662381 0.087157 0.271972 Uiso 0.0253 12 1 d
Cu24 Cu 0.497443 0.251187 0.33387 Uiso 0.0253 12 1 d
Cu25 Cu 0 0 0.217586 Uiso 0.0253 2 1 d
Cu26 Cu 0.506726 0 0.333164 Uiso 0.0253 6 1 d
Cu27 Cu 0.504767 0.244834 0.116942 Uiso 0.0253 12 1 d
Cu28 Cu 0.50866 0.25433 0 Uiso 0.0253 6 1 d
Cu29 Cu 0.365017 0.149928 0.385542 Uiso 0.0253 12 1 d
Cu30 Cu 0.174524 0.089073 0.374382 Uiso 0.0253 12 1 d
Cu31 Cu 0.740448 0.24754 0.44711 Uiso 0.0253 12 1 d
Cu32 Cu 0.169442 0.082826 0.054615 Uiso 0.0253 12 1 d
Cu33 Cu 0.38748 0 0.387659 Uiso 0.0253 6 1 d
Cu34 Cu 0.497148 0 0.217808 Uiso 0.0253 6 1 d
Cu35 Cu 0.743559 0 0.212844 Uiso 0.0253 6 1 d
Cu36 Cu 0.751528 0 0.455091 Uiso 0.0253 6 1 d
Cu37 Cu 0.258169 0 0.218636 Uiso 0.0253 6 1 d
Cu38 Cu 0.251815 0 0.117324 Uiso 0.0253 6 1 d
Cu39 Cu 0 0 0.111111 Uiso 0.0253 2 1 d
Cu40 Cu 0 0 0.444444 Uiso 0.0253 2 1 d
Cu41 Cu 0.8495 0 0.27777 Uiso 0.0253 6 1 d
Cu42 Cu 0.85938 0.85938 0.2805 Uiso 0.0253 6 1 d
Si1 Si 0.666667 0.333333 0.5 Uiso 0.0253 2 0.5 d
Si2 Si 0.666667 0.333333 0.181976 Uiso 0.0253 4 0.5 d
Si3 Si 0.419396 0.085553 0.16701 Uiso 0.0253 12 0.5 d
Si4 Si 0.420184 0.086704 0.484051 Uiso 0.0253 12 0.5 d
Si5 Si 0.664656 0.086741 0.151297 Uiso 0.0253 12 0.5 d
Si6 Si 0.168749 0.084364 0.5 Uiso 0.0253 6 0.5 d
Si7 Si 0.171111 0.084955 0.176012 Uiso 0.0253 12 0.5 d
Si8 Si 0.333641 0.166623 0.158779 Uiso 0.0253 12 0.5 d
Si9 Si 0.338245 0.169399 0.5 Uiso 0.0253 6 0.5 d
Si10 Si 0.59 0.162 0.1666 Uiso 0.038 12 0.5 d
Si11 Si 0.164535 0.582268 0.5 Uiso 0.0253 6 0.5 d
Ge1 Ge 0.666667 0.333333 0.5 Uiso 0.0253 2 0.5 d
Ge2 Ge 0.666667 0.333333 0.181976 Uiso 0.0253 4 0.5 d
Ge3 Ge 0.419396 0.085553 0.16701 Uiso 0.0253 12 0.5 d
Ge4 Ge 0.420184 0.086704 0.484051 Uiso 0.0253 12 0.5 d
Ge5 Ge 0.664656 0.086741 0.151297 Uiso 0.0253 12 0.5 d
Ge6 Ge 0.168749 0.084364 0.5 Uiso 0.0253 6 0.5 d
Ge7 Ge 0.171111 0.084955 0.176012 Uiso 0.0253 12 0.5 d
Ge8 Ge 0.333641 0.166623 0.158779 Uiso 0.0253 12 0.5 d
Ge9 Ge 0.338245 0.169399 0.5 Uiso 0.0253 6 0.5 d
Ge10 Ge 0.59 0.162 0.1666 Uiso 0.0253 12 0.5 d
Ge11 Ge 0.164535 0.582268 0.5 Uiso 0.0253 6 0.5 d
