#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/29/8102939.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_8102939
loop_
_publ_author_name
'Richter, K. W.'
'Prots, Yu.'
_publ_section_title
;
Crystal structures of cobalt aluminum silicide, Co~19+x~Al~43+y~Si~12-
y~ (x = -0.14, y = 0.14; x = 0.49, y = -0.49), the γ phase 
in the Co-Al-Si system
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              115
_journal_page_last               118
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'Al43.14 Co18.86 Si11.86'
_chemical_formula_weight         2608.64
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-04-17T23:00:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 123.560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.010(2)
_cell_length_b                   19.1498(7)
_cell_length_c                   12.8227(8)
_cell_measurement_temperature    293(2)
_cell_volume                     4094.5(7)
_computing_cell_refinement       'CSD (Akselrud, 1993)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measurement_details
;
;
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_measurement_method       oscillation
_diffrn_radiation_detector       'Mercury CCD'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21130
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         33.00
_diffrn_reflns_theta_min         2.44
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    8.714
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7599
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    4.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4945
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.065
_refine_diff_density_max         2.579
_refine_diff_density_min         -1.586
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0263P)²+22.4173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.079
_reflns_number_gt                6655
_reflns_number_total             7439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409871.cff
_cod_data_source_block           AlCoSi_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        4094.5(5)
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               8102939
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Co1 Co 8 f 0.68390(2) 0.480216(19) 0.81530(4) 0.00943(7) Uani 1 d . . .
Co2 Co 8 f 0.56605(3) 0.29179(2) 0.55130(4) 0.01151(8) Uani 1 d . . .
Co3 Co 8 f 0.63720(2) 0.281567(18) 0.92616(3) 0.00620(7) Uani 1 d . . .
Co4 Co 8 f 0.07493(2) 0.597703(18) 0.04170(3) 0.00783(7) Uani 1 d . . .
Co5 Co 8 f 0.57770(2) 0.47623(2) 0.04918(4) 0.01012(8) Uani 1 d . . .
Co6 Co 8 f 0.31510(2) 0.288921(19) 0.18086(4) 0.00845(7) Uani 1 d . . .
Co7 Co 8 f 0.83271(3) 0.90603(2) 0.88581(4) 0.00800(11) Uani 0.9308(19) d P . .
Co8 Co 4 e 0.5 0.59701(3) 0.75 0.00850(10) Uani 1 d S . .
Co9 Co 8 f 0.82104(2) 0.589824(18) 0.69962(3) 0.00718(7) Uani 1 d . . .
Co10 Co 8 f 0.61451(2) 0.098318(18) 0.40112(3) 0.00620(7) Uani 1 d . . .
Si1 Si 4 e 0.5 0.16617(5) 0.25 0.00710(17) Uani 1 d S . .
Si2 Si 4 e 0 0.46804(5) 0.75 0.00775(18) Uani 1 d S . .
Si3 Si 8 f 0.24855(4) 0.28292(4) 0.58442(7) 0.00702(13) Uani 1 d . . .
Si4 Si 8 f 0.28137(5) 0.48166(4) 0.32596(7) 0.00875(13) Uani 1 d . . .
Si5 Si 8 f 0.77969(5) 0.39701(4) 0.83303(7) 0.01062(14) Uani 1 d . . .
Si6 Si 8 f 0.47493(5) 0.59306(4) 0.53411(7) 0.00882(13) Uani 1 d . . .
Si7 Si 8 f 0.74851(7) 0.90919(7) 0.96177(13) 0.0276(3) Uani 0.9308(19) d P . .
Al1 Al 8 f 0.96992(5) 0.58897(4) 0.82462(8) 0.00789(14) Uani 1 d . . .
Al2 Al 8 f 0.37575(5) 0.16806(4) 0.26325(8) 0.00892(15) Uani 1 d . . .
Al3 Al 8 f 0.12923(5) 0.28703(4) 0.23645(8) 0.00874(15) Uani 1 d . . .
Al4 Al 8 f 0.87898(5) 0.47373(4) 0.76986(8) 0.00902(15) Uani 1 d . . .
Al5 Al 8 f 0.46534(5) 0.28735(4) 0.32108(8) 0.00771(14) Uani 1 d . . .
Al6 Al 8 f 0.71646(5) 0.28741(4) 0.67432(8) 0.00722(14) Uani 1 d . . .
Al7 Al 8 f 0.7459(10) 0.9040(10) 0.902(2) 0.0276(3) Uani 0.0692(19) d P . .
Al8 Al 8 f 0.54710(6) 0.17019(5) 0.47909(8) 0.01256(16) Uani 1 d . . .
Al9 Al 8 f 0.37261(5) 0.40350(4) 0.25928(8) 0.00737(14) Uani 1 d . . .
Al10 Al 8 f 0.61682(5) 0.66546(4) 0.92079(8) 0.00859(15) Uani 1 d . . .
Al11 Al 8 f 0.46601(5) 0.48159(4) 0.82104(8) 0.00890(15) Uani 1 d . . .
Al12 Al 8 f 0.11932(5) 0.35099(4) 0.40955(8) 0.00990(15) Uani 1 d . . .
Al13 Al 8 f 0.21082(6) 0.10256(4) 0.48350(8) 0.01017(15) Uani 1 d . . .
Al14 Al 8 f 0.38143(5) 0.47964(4) 0.08241(8) 0.00934(15) Uani 1 d . . .
Al15 Al 8 f 0.81403(7) 0.71131(5) 0.02527(9) 0.0184(2) Uani 1 d . . .
Al16 Al 8 f 0.17056(6) 0.48048(5) 0.47546(9) 0.01671(19) Uani 1 d . . .
Al17 Al 8 f 0.54772(6) 0.03229(5) 0.48246(9) 0.01214(16) Uani 1 d . . .
Al18 Al 4 e 0.5 0.26835(8) 0.75 0.0187(3) Uani 1 d S . .
Al19 Al 8 f 0.20657(5) 0.17796(4) 0.65519(8) 0.00966(15) Uani 1 d . . .
Al20 Al 8 f 0.20478(6) 0.39717(5) 0.13166(8) 0.01417(17) Uani 1 d . . .
Al21 Al 8 f 0.56156(6) 0.23146(5) 0.00517(10) 0.01595(18) Uani 1 d . . .
Al22 Al 8 f 0.11239(5) 0.13989(4) 0.24295(8) 0.01095(16) Uani 1 d . . .
Al23 Al 8 f 0.05492(6) 0.13182(5) 0.43759(9) 0.01520(18) Uani 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
