#------------------------------------------------------------------------------
#$Date: 2018-01-24 19:00:22 +0200 (Wed, 24 Jan 2018) $
#$Revision: 205567 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/33/4123311.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_4123311
loop_
_publ_author_name
'Seibel, Elizabeth M.'
'Schoop, Leslie M.'
'Xie, Weiwei'
'Gibson, Quinn D.'
'Webb, James B.'
'Fuccillo, Michael K.'
'Krizan, Jason W.'
'Cava, Robert J.'
_publ_section_title
;
 Gold-Gold Bonding: The Key to Stabilizing the 19-Electron Ternary Phases
 LnAuSb (Ln = La-Nd and Sm).
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1282
_journal_page_last               1289
_journal_paper_doi               10.1021/ja511394q
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'Au Ce Sb'
_chemical_formula_weight         458.84
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   4.61403(2)
_cell_length_b                   4.61403(2)
_cell_length_c                   16.6348(1)
_cell_measurement_temperature    295
_cell_volume                     306.697(3)
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.41372
_diffrn_source                   Synchrotron
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        49.984
_pd_meas_2theta_range_min        0.500
_pd_meas_number_of_points        12372
_pd_phase_name                   CeAuSb
_pd_proc_ls_prof_R_factor        12.0
_pd_proc_ls_prof_wR_expected     6.95
_pd_proc_ls_prof_wR_factor       13.4
_refine_ls_goodness_of_fit_all   1.9
_refine_ls_R_I_factor            15.3
_cod_data_source_file            ja511394q_si_002.cif
_cod_data_source_block           VESTA_phase_1
_cod_depositor_comments
'Adding full bibliography for 4123309--4123311.cif.'
_cod_original_formula_sum        'Au1 La1 Sb1'
_cod_database_code               4123311
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       12.2
_pd_proc_ls_prof_cwr_factor      13.4
_pd_proc_ls_prof_cwr_expected    7.05
_pd_proc_ls_prof_chi2            3.628
_pd_proc_ls_prof_echi2           3.628
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-y, x-y, z'
'y, -x+y, -z'
'-x+y, -x, z'
'x-y, x, -z'
'-x, -y, z+1/2'
'x, y, -z+1/2'
'y, -x+y, z+1/2'
'-y, x-y, -z+1/2'
'x-y, x, z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'-y, -x, z'
'x-y, -y, -z'
'-x+y, y, z'
'-x, -x+y, -z'
'x, x-y, z'
'-y, -x, -z+1/2'
'y, x, z+1/2'
'-x+y, y, -z+1/2'
'x-y, -y, z+1/2'
'x, x-y, -z+1/2'
'-x, -x+y, z+1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Ce1 1.0 0.000000 0.000000 0.000000 Uiso 0.009700 Ce
Sb 1.0 0.333333 0.666667 0.11244(7) Uiso 0.011600 Sb
Au 1.0 0.666667 0.333333 0.15846(4) Uiso 0.013950 Au
Ce2 1.0 0.000000 0.000000 0.250000 Uiso 0.011000 Ce
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Ce1 Sb Ce2 75.74(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Sb Ce1 3.2551(7)
Sb Ce2 3.5116(8)
