#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/45/4104570.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_4104570
loop_
_publ_author_name
'Jing-Cao Dai'
'Shalabh Gupta'
'Olivier Gourdon'
'Hyun-Jeong Kim'
'John D. Corbett'
_publ_contact_author_address     ' Iowa State University '
_publ_contact_author_email       jcorbett@iastate.edu
_publ_contact_author_name        'John D. Corbett'
_publ_contact_author_phone       515-294-3086
_publ_section_title
;
 BaHg2Tl2. An Unusual Polar Intermetallic Phase with Strong
 Differentiation between the Neighboring Elements Mercury and Thallium
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8677
_journal_page_last               8682
_journal_paper_doi               10.1021/ja901865d
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'Ba Hg2 Tl2'
_chemical_formula_weight         947.26
_chemical_name_systematic        ' ?'
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_audit_creation_method           'Jana2006 Version : 24/10/2007'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5933(6)
_cell_length_b                   10.5933(6)
_cell_length_c                   5.1594(3)
_cell_measurement_temperature    293(2)
_cell_volume                     578.98(6)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     -1
_pd_meas_2theta_range_max        49.979
_pd_meas_2theta_range_min        2.000
_pd_meas_number_of_points        6537
_pd_proc_2theta_range_max        49.979
_pd_proc_2theta_range_min        2
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0274
_pd_proc_ls_prof_wR_expected     0.0000
_pd_proc_ls_prof_wR_factor       0.0171
_refine_ls_extinction_method     none
_refine_ls_number_parameters     7454
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.1263
_refine_ls_shift/su_max          5.4138
_refine_ls_shift/su_mean         1.4821
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1262
_cod_data_source_file            ja901865d_si_003.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        578.9776
_cod_original_sg_symbol_Hall     '-P 4n;-2n'
_cod_original_formula_sum        'Ba1 Hg2 Tl2'
_cod_database_code               4104570
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -y+1/2,x+1/2,z+1/2
4 y+1/2,-x+1/2,z+1/2
5 -x+1/2,y+1/2,-z+1/2
6 x+1/2,-y+1/2,-z+1/2
7 y,x,-z
8 -y,-x,-z
9 -x,-y,-z
10 x,y,-z
11 y+1/2,-x+1/2,-z+1/2
12 -y+1/2,x+1/2,-z+1/2
13 x+1/2,-y+1/2,z+1/2
14 -x+1/2,y+1/2,z+1/2
15 -y,-x,z
16 y,x,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
Tl Tl 0.4711(3) 0.1412(3) 0 Uiso 0.0175(7) 8 1 d
Hg1 Hg 0.5952(2) 0.4048(2) 0 Uiso 0.0274(9) 4 1 d
Hg2 Hg 0.1854(3) 0.1854(3) 0 Uiso 0.03175(9) 4 1 d
Ba Ba 0.8486(5) 0.1514(5) 0 Uiso 0.0119(7) 4 1 d
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
Ba 5.070 International_Tables_Vol_C
Hg 12.692 International_Tables_Vol_C
Tl 8.776 International_Tables_Vol_C
loop_
_pd_proc_info_excluded_regions
'from 34.468 to 49.850'
