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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2003119.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_2003119
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  54
_journal_year                     1998
_journal_page_first               834
_journal_page_last                850
_publ_section_title
;
	The Carbides Ln10Ru10C19 (Ln = Y, Gd-Lu); Crystal Structure
        of their Subcells and the
        Superstructures of Er10Ru10C19
;
loop_
 _publ_author_name
      'Dr. Rolf-Dieter Hoffmann'
      'Prof. Dr. Wolfgang Jeitschko'
_chemical_formula_sum             'C19 Er10 Ru10'
_chemical_formula_weight          2911.49
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ru'  'Ru'  -1.2594   0.8363
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Er'  'Er'  -0.2586   4.9576
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting            'orthorhombic'
_symmetry_space_group_name_H-M    'A m m 2'
_symmetry_space_group_name_Hall  'A 2 -2'
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,z'
 'x,-y,z'
 '-x,y,z'
 'x,y+1/2,z+1/2'
 '-x,-y+1/2,z+1/2'
 'x,-y+1/2,z+1/2'
 '-x,y+1/2,z+1/2'
_cell_length_a                    37.264(4)
_cell_length_b                    7.219(2)
_cell_length_c                    14.578(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      3921.6(13)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           0.65
_exptl_crystal_size_mid           0.25
_exptl_crystal_size_min           0.25
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     9.863
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              9872
_exptl_absorpt_coefficient_mu     49.698
_exptl_absorpt_correction_type    'psi-scan'
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        ?
_diffrn_measurement_method        ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             13797
_diffrn_reflns_av_R_equivalents   0.0377
_diffrn_reflns_av_sigmaI/netI     0.0212
_diffrn_reflns_limit_h_min        -44
_diffrn_reflns_limit_h_max        44
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          2.19
_diffrn_reflns_theta_max          24.96
_reflns_number_total              3814
_reflns_number_observed           2352
_reflns_observed_criterion        >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.000042(1)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    -0.084(4)
_refine_ls_number_reflns          3715
_refine_ls_number_parameters      171
_refine_ls_number_restraints      131
_refine_ls_R_factor_all           0.1218
_refine_ls_R_factor_obs           0.0745
_refine_ls_wR_factor_all          0.0285
_refine_ls_wR_factor_obs          0.0271
_refine_ls_goodness_of_fit_all    4.819
_refine_ls_goodness_of_fit_obs    5.992
_refine_ls_restrained_S_all       4.795
_refine_ls_restrained_S_obs       5.829
_refine_ls_shift/esd_max          0.224
_refine_ls_shift/esd_mean         0.013
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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
E1BA Er 0.9370(2) 0.0000 0.3134(4) 0.0023(2) Uiso 0.897(12) d SP 1
E1AD Er 0.5559(2) 0.0000 0.3014(5) 0.0023(2) Uiso 0.888(8) d SP 1
E1AA Er 0.9442(2) 0.0000 0.8017(5) 0.0023(2) Uiso 0.909(9) d SP 1
E1BD Er 0.5630(2) 0.0000 0.8131(4) 0.0023(2) Uiso 0.895(8) d SP 1
E1BB Er 0.8133(2) 0.0000 0.5580(4) 0.0023(2) Uiso 0.907(8) d SP 1
E1BC Er 0.6865(2) 0.0000 0.5629(4) 0.0023(2) Uiso 0.904(8) d SP 1
E1AB Er 0.8065(2) 0.0000 0.0522(5) 0.0023(2) Uiso 0.889(8) d SP 1
E1AC Er 0.6938(2) 0.0000 0.0518(5) 0.0023(2) Uiso 0.897(8) d SP 1
E2AA Er 0.9020(2) 0.0000 0.0806(5) 0.00402(14) Uiso 0.940(13) d SP 1
E2BA Er 0.9063(2) 0.0000 0.5824(5) 0.00402(14) Uiso 0.906(10) d SP 1
E2AB Er 0.8436(2) 0.0000 0.8319(5) 0.00402(14) Uiso 0.888(8) d SP 1
E2BB Er 0.8474(2) 0.0000 0.3295(5) 0.00402(14) Uiso 0.893(8) d SP 1
E2BC Er 0.6564(2) 0.0000 0.8332(5) 0.00402(14) Uiso 0.894(8) d SP 1
E2AC Er 0.6518(2) 0.0000 0.3312(5) 0.00402(14) Uiso 0.900(8) d SP 1
E2AD Er 0.5970(2) 0.0000 0.5813(5) 0.00402(14) Uiso 0.881(8) d SP 1
E2BD Er 0.5939(2) 0.0000 0.0827(5) 0.00402(14) Uiso 0.893(8) d SP 1
E3AA Er 0.0000 0.0000 -0.0005(8) 0.0049(2) Uiso 0.79(2) d SP 1
E3BA Er 0.0000 0.0000 0.5219(6) 0.0049(2) Uiso 0.77(2) d SP 1
E3AC Er 0.2502(2) 0.0000 0.2491(7) 0.0049(2) Uiso 0.743(13) d SP 1
E3BC Er 0.2503(2) 0.0000 0.7713(5) 0.0049(2) Uiso 0.711(14) d SP 1
E3BB Er 0.5000 0.0000 0.0229(7) 0.0049(2) Uiso 0.74(2) d SP 1
E3AB Er 0.5000 0.0000 0.4998(9) 0.0049(2) Uiso 0.74(2) d SP 1
Ru1A Ru 0.9639(2) 0.7875(14) 0.1531(5) 0.0028(2) Uiso 0.862(4) d P 1
Ru1B Ru 0.5365(2) 0.7098(14) 0.1526(5) 0.0028(2) Uiso 0.862(4) d P 1
Ru1C Ru 0.7861(2) 0.7845(10) 0.4021(5) 0.0028(2) Uiso 0.862(4) d P 1
Ru1D Ru 0.7131(2) 0.7868(11) 0.4026(5) 0.0028(2) Uiso 0.862(4) d P 1
Ru2A Ru 0.8985(3) 0.7375(9) 0.4252(5) 0.0026(3) Uiso 0.768(8) d P 1
Ru2B Ru 0.8512(2) 0.7488(11) 0.6752(5) 0.0026(3) Uiso 0.768(8) d P 1
Ru2C Ru 0.6016(3) 0.7507(8) 0.4250(5) 0.0026(3) Uiso 0.887(10) d P 1
Ru2D Ru 0.6472(2) 0.7377(8) 0.6739(5) 0.0026(3) Uiso 0.871(10) d P 1
Ru3C Ru 0.2494(2) 0.7813(11) 0.5726(4) 0.0024(3) Uiso 0.862(4) d P 1
Ru3A Ru 0.0000 0.7849(23) 0.3225(5) 0.0024(3) Uiso 0.90(2) d SP 1
Ru3B Ru 0.5000 0.7131(23) 0.3219(5) 0.0024(3) Uiso 0.83(2) d SP 1
C1A C 0.9589(9) 0.7648(67) 0.4245(9) 0.005(2) Uiso 0.886(10) d PD 1
C1C C 0.7089(9) 0.7527(70) 0.6741(9) 0.005(2) Uiso 0.886(10) d PD 1
C1B C 0.5411(9) 0.7563(70) 0.4241(9) 0.005(2) Uiso 0.886(10) d PD 1
C1D C 0.7915(9) 0.7714(64) 0.6738(9) 0.005(2) Uiso 0.886(10) d PD 1
C2A C 0.9485(9) 0.7552(70) 0.0156(9) 0.005(2) Uiso 0.886(10) d P 1
C2C C 0.6998(9) 0.7657(67) 0.2656(9) 0.005(2) Uiso 0.886(10) d P 1
C2B C 0.5508(9) 0.7491(71) 0.0156(9) 0.005(2) Uiso 0.886(10) d P 1
C2D C 0.7999(9) 0.7346(68) 0.2655(9) 0.005(2) Uiso 0.886(10) d P 1
C3A C 0.9126(8) 0.7499(68) 0.2061(9) 0.0035(13) Uiso 0.886(10) d PD 1
C3C C 0.6623(8) 0.7509(68) 0.4560(9) 0.0035(13) Uiso 0.886(10) d PD 1
C3B C 0.5880(8) 0.7482(69) 0.2059(9) 0.0035(13) Uiso 0.886(10) d PD 1
C3D C 0.8373(8) 0.7486(69) 0.4559(9) 0.0035(13) Uiso 0.886(10) d PD 1
C4A C 0.8909(8) 0.7388(68) 0.2850(9) 0.0035(13) Uiso 0.886(10) d PD 1
C4C C 0.6409(8) 0.7306(68) 0.5352(9) 0.0035(13) Uiso 0.886(10) d PD 1
C4B C 0.6093(8) 0.7609(68) 0.2852(9) 0.0035(13) Uiso 0.886(10) d PD 1
C4D C 0.8590(8) 0.7459(74) 0.5352(9) 0.0035(13) Uiso 0.886(10) d PD 1
C5BA C 0.0000 0.0000 0.2135(10) 0.008(3) Uiso 0.886(10) d SP 1
C5BB C 0.5000 0.0000 0.7137(10) 0.008(3) Uiso 0.886(10) d SP 1
C5AA C 0.0000 0.6011(5) 0.2105(10) 0.008(3) Uiso 0.886(10) d SPD 1
C5AB C 0.5000 0.8998(5) 0.2104(10) 0.008(3) Uiso 0.886(10) d SPD 1
C5BC C 0.2501(10) 0.0000 0.4633(10) 0.008(3) Uiso 0.886(10) d SP 1
C5AC C 0.2499(9) 0.6023(17) 0.4596(9) 0.008(3) Uiso 0.886(10) d PD 1
EE1 Er 0.9370(2) 0.5000 0.3134(4) 0.0023(2) Uiso 0.103(12) d SP 2
EE2 Er 0.5559(2) 0.5000 0.3014(5) 0.0023(2) Uiso 0.112(8) d SP 2
EE3 Er 0.9442(2) 0.5000 0.8017(5) 0.0023(2) Uiso 0.091(9) d SP 2
EE4 Er 0.5630(2) 0.5000 0.8131(4) 0.0023(2) Uiso 0.105(8) d SP 2
EE5 Er 0.8133(2) 0.5000 0.5580(4) 0.0023(2) Uiso 0.093(8) d SP 2
EE6 Er 0.6865(2) 0.5000 0.5629(4) 0.0023(2) Uiso 0.096(8) d SP 2
EE7 Er 0.8065(2) 0.5000 0.0522(5) 0.0023(2) Uiso 0.111(8) d SP 2
EE8 Er 0.6938(2) 0.5000 0.0518(5) 0.0023(2) Uiso 0.103(8) d SP 2
EE9 Er 0.9020(2) 0.5000 0.0806(5) 0.00402(14) Uiso 0.060(13) d SP 2
EE10 Er 0.9063(2) 0.5000 0.5824(5) 0.00402(14) Uiso 0.094(10) d SP 2
EE11 Er 0.8436(2) 0.5000 0.8319(5) 0.00402(14) Uiso 0.112(8) d SP 2
EE12 Er 0.8474(2) 0.5000 0.3295(5) 0.00402(14) Uiso 0.107(8) d SP 2
EE13 Er 0.6564(2) 0.5000 0.8332(5) 0.00402(14) Uiso 0.106(8) d SP 2
EE14 Er 0.6518(2) 0.5000 0.3312(5) 0.00402(14) Uiso 0.100(8) d SP 2
EE15 Er 0.5970(2) 0.5000 0.5813(5) 0.00402(14) Uiso 0.119(8) d SP 2
EE16 Er 0.5939(2) 0.5000 0.0827(5) 0.00402(14) Uiso 0.107(8) d SP 2
EE17 Er 0.0000 0.5000 -0.0005(8) 0.0049(2) Uiso 0.21(2) d SP 2
EE18 Er 0.0000 0.5000 0.5219(6) 0.0049(2) Uiso 0.23(2) d SP 2
EE19 Er 0.2502(2) 0.5000 0.2491(7) 0.0049(2) Uiso 0.257(13) d SP 2
EE20 Er 0.2503(2) 0.5000 0.7713(5) 0.0049(2) Uiso 0.289(14) d SP 2
EE21 Er 0.5000 0.5000 0.0229(7) 0.0049(2) Uiso 0.26(2) d SP 2
EE22 Er 0.5000 0.5000 0.4998(9) 0.0049(2) Uiso 0.26(2) d SP 2
R1 Ru 0.9639(2) 0.2875(14) 0.1531(5) 0.0028(2) Uiso 0.138(4) d P 2
R2 Ru 0.5365(2) 0.2098(14) 0.1526(5) 0.0028(2) Uiso 0.138(4) d P 2
R3 Ru 0.7861(2) 0.2845(10) 0.4021(5) 0.0028(2) Uiso 0.138(4) d P 2
R4 Ru 0.7131(2) 0.2868(11) 0.4026(5) 0.0028(2) Uiso 0.138(4) d P 2
R5 Ru 0.8985(3) 0.2375(9) 0.4252(5) 0.0026(3) Uiso 0.138(4) d P 2
R6 Ru 0.8512(2) 0.2488(11) 0.6752(5) 0.0026(3) Uiso 0.232(8) d P 2
R7 Ru 0.6016(3) 0.2507(8) 0.4250(5) 0.0026(3) Uiso 0.113(10) d P 2
R8 Ru 0.6472(2) 0.2377(8) 0.6739(5) 0.0026(3) Uiso 0.129(10) d P 2
R9 Ru 0.2494(2) 0.2813(11) 0.5726(4) 0.0024(3) Uiso 0.138(4) d P 2
R10 Ru 0.0000 0.2849(23) 0.3225(5) 0.0024(3) Uiso 0.10(2) d SP 2
R11 Ru 0.5000 0.2131(23) 0.3219(5) 0.0024(3) Uiso 0.17(2) d SP 2
CC1 C 0.9589(9) 0.2648(67) 0.4245(9) 0.005(2) Uiso 0.114(10) d P 2
CC2 C 0.7089(9) 0.2527(70) 0.6741(9) 0.005(2) Uiso 0.114(10) d P 2
CC3 C 0.5411(9) 0.2563(70) 0.4241(9) 0.005(2) Uiso 0.114(10) d P 2
CC4 C 0.7915(9) 0.2714(64) 0.6738(9) 0.005(2) Uiso 0.114(10) d P 2
CC5 C 0.9485(9) 0.2552(70) 0.0156(9) 0.005(2) Uiso 0.114(10) d P 2
CC6 C 0.6998(9) 0.2657(67) 0.2656(9) 0.005(2) Uiso 0.114(10) d P 2
CC7 C 0.5508(9) 0.2491(71) 0.0156(9) 0.005(2) Uiso 0.114(10) d P 2
CC8 C 0.7999(9) 0.2346(68) 0.2655(9) 0.005(2) Uiso 0.114(10) d P 2
CC9 C 0.9126(8) 0.2499(68) 0.2061(9) 0.0035(13) Uiso 0.114(10) d P 2
CC10 C 0.6623(8) 0.2509(68) 0.4560(9) 0.0035(13) Uiso 0.114(10) d P 2
CC11 C 0.5880(8) 0.2482(69) 0.2059(9) 0.0035(13) Uiso 0.114(10) d P 2
CC12 C 0.8373(8) 0.2486(69) 0.4559(9) 0.0035(13) Uiso 0.114(10) d P 2
CC13 C 0.8909(8) 0.2388(68) 0.2850(9) 0.0035(13) Uiso 0.114(10) d P 2
CC14 C 0.6409(8) 0.2306(68) 0.5352(9) 0.0035(13) Uiso 0.114(10) d P 2
CC15 C 0.6093(8) 0.2609(68) 0.2852(9) 0.0035(13) Uiso 0.114(10) d P 2
CC16 C 0.8590(8) 0.2459(74) 0.5352(9) 0.0035(13) Uiso 0.114(10) d P 2
CC17 C 0.0000 0.5000 0.2135(10) 0.008(3) Uiso 0.114(10) d SP 2
CC18 C 0.5000 0.5000 0.7137(10) 0.008(3) Uiso 0.114(10) d SP 2
CC19 C 0.0000 0.1011(5) 0.2105(10) 0.008(3) Uiso 0.114(10) d SP 2
CC20 C 0.5000 0.3998(5) 0.2104(10) 0.008(3) Uiso 0.114(10) d SP 2
CC21 C 0.2501(10) 0.5000 0.4633(10) 0.008(3) Uiso 0.113(10) d SP 2
CC22 C 0.2499(9) 0.1023(17) 0.4596(9) 0.008(3) Uiso 0.114(10) d P 2
X1BA Er 0.9372 0.0000 0.3104 0.003 Uiso 0.030(7) d SP 3
Q1AD Er 0.5559 0.5000 0.2994 0.003 Uiso 0.030(7) d SP 3
X1AA Er 0.9440 0.0000 0.8000 0.003 Uiso 0.030(7) d SP 3
Q1BD Er 0.5630 0.5000 0.8110 0.003 Uiso 0.030(7) d SP 3
X1BB Er 0.8133 0.0000 0.5564 0.003 Uiso 0.030(7) d SP 3
X1BC Er 0.6866 0.0000 0.5613 0.003 Uiso 0.030(7) d SP 3
X1AB Er 0.8067 0.0000 0.0509 0.003 Uiso 0.030(7) d SP 3
X1AC Er 0.6939 0.0000 0.0505 0.003 Uiso 0.030(7) d SP 3
X2AA Er 0.9021 0.0000 0.0797 0.004 Uiso 0.030(7) d SP 3
X2BA Er 0.9063 0.0000 0.5813 0.004 Uiso 0.030(7) d SP 3
X2AB Er 0.8438 0.0000 0.8307 0.004 Uiso 0.030(7) d SP 3
X2BB Er 0.8476 0.0000 0.3283 0.004 Uiso 0.030(7) d SP 3
X2BC Er 0.6565 0.0000 0.8306 0.004 Uiso 0.030(7) d SP 3
X2AC Er 0.6519 0.0000 0.3291 0.004 Uiso 0.030(7) d SP 3
Q2AD Er 0.5972 0.5000 0.5785 0.004 Uiso 0.030(7) d SP 3
Q2BD Er 0.5938 0.5000 0.0806 0.004 Uiso 0.030(7) d SP 3
X3AA Er 0.0000 0.0000 0.0000 0.006 Uiso 0.030(7) d SP 3
X3BA Er 0.0000 0.0000 0.5190 0.006 Uiso 0.030(7) d SP 3
X3AC Er 0.2502 0.0000 0.2459 0.006 Uiso 0.030(7) d SP 3
X3BC Er 0.2501 0.0000 0.7705 0.006 Uiso 0.030(7) d SP 3
Q3BB Er 0.5000 0.5000 0.0190 0.006 Uiso 0.030(7) d SP 3
Q3AB Er 0.5000 0.5000 0.4997 0.006 Uiso 0.030(7) d SP 3
RR1A Ru 0.9636 0.7859 0.1512 0.003 Uiso 0.030(7) d P 3
RQ1B Ru 0.5364 0.2099 0.1512 0.003 Uiso 0.030(7) d P 3
RR1C Ru 0.7861 0.7853 0.4005 0.003 Uiso 0.030(7) d P 3
RR1D Ru 0.7131 0.7875 0.4019 0.003 Uiso 0.030(7) d P 3
RR2A Ru 0.8988 0.7390 0.4236 0.004 Uiso 0.030(7) d P 3
RR2B Ru 0.8512 0.7486 0.6735 0.004 Uiso 0.030(7) d P 3
RQ2C Ru 0.6017 0.2508 0.4232 0.004 Uiso 0.030(7) d P 3
RR2D Ru 0.6473 0.7363 0.6722 0.004 Uiso 0.030(7) d P 3
RR3C Ru 0.2492 0.7847 0.5708 0.001 Uiso 0.030(7) d P 3
RR3A Ru 0.0000 0.7840 0.3209 0.001 Uiso 0.030(7) d SP 3
RQ3B Ru 0.5000 0.2174 0.3199 0.001 Uiso 0.030(7) d SP 3
Y1A C 0.9590 0.7706 0.4241 0.005 Uiso 0.030(7) d P 3
Y1C C 0.7090 0.7558 0.6737 0.005 Uiso 0.030(7) d P 3
Q1B C 0.5414 0.2569 0.4234 0.005 Uiso 0.030(7) d P 3
Y1D C 0.7914 0.7769 0.6735 0.005 Uiso 0.030(7) d P 3
Y2A C 0.9490 0.7575 0.0143 0.005 Uiso 0.030(7) d P 3
Y2C C 0.6999 0.7636 0.2644 0.005 Uiso 0.030(7) d P 3
Q2B C 0.5504 0.2482 0.0143 0.005 Uiso 0.030(7) d P 3
Y2D C 0.7998 0.7334 0.2644 0.005 Uiso 0.030(7) d P 3
Y3A C 0.9122 0.7493 0.2055 0.004 Uiso 0.030(7) d P 3
Y3C C 0.6619 0.7530 0.4556 0.004 Uiso 0.030(7) d P 3
Q3B C 0.5883 0.2457 0.2055 0.004 Uiso 0.030(7) d P 3
Y3D C 0.8376 0.7493 0.4554 0.004 Uiso 0.030(7) d P 3
Y4A C 0.8907 0.7391 0.2833 0.004 Uiso 0.030(7) d P 3
Y4C C 0.6408 0.7318 0.5333 0.004 Uiso 0.030(7) d P 3
Q4B C 0.6094 0.2656 0.2832 0.004 Uiso 0.030(7) d P 3
Y4D C 0.8590 0.7457 0.5333 0.004 Uiso 0.030(7) d P 3
Y5BA C 0.0000 0.0000 0.2134 0.002 Uiso 0.030(7) d SP 3
Q5BB C 0.5000 0.5000 0.7135 0.002 Uiso 0.030(7) d SP 3
Y5AA C 0.0000 0.6010 0.2097 0.002 Uiso 0.030(7) d SP 3
Q5AB C 0.5000 0.3998 0.2096 0.002 Uiso 0.030(7) d SP 3
Y5BC C 0.2496 0.0000 0.4630 0.002 Uiso 0.030(7) d SP 3
Y5AC C 0.2505 0.6020 0.4582 0.002 Uiso 0.030(7) d P 3
_cod_database_code 2003119