#------------------------------------------------------------------------------
#$Date: 2017-07-05 00:13:42 +0300 (Wed, 05 Jul 2017) $
#$Revision: 198416 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/28/4002817.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_4002817
loop_
_publ_author_name
'Clarke, Samantha M.'
'Amsler, Maximilian'
'Walsh, James P. S.'
'Yu, Tony'
'Wang, Yanbin'
'Meng, Yue'
'Jacobsen, Steven D.'
'Wolverton, Chris'
'Freedman, Danna E.'
_publ_section_title
;
 Creating Binary Cu--Bi Compounds via High-Pressure Synthesis: A Combined
 Experimental and Theoretical Study
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5276
_journal_paper_doi               10.1021/acs.chemmater.7b01418
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         'Bi Cu'
_chemical_formula_sum            'Bi Cu'
_chemical_formula_weight         272.53
_chemical_name_mineral           CuBi
_space_group_crystal_system      orthorhombic
_space_group_IT_number           51
_space_group_name_Hall           '-P 2a 2a'
_symmetry_Int_Tables_number      51
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.188995(16)
_cell_length_b                   4.230802(12)
_cell_length_c                   7.86657(2)
_cell_measurement_temperature    100
_cell_volume                     172.6996(8)
_computing_cell_refinement       'Topas 5'
_computing_structure_refinement  'Topas 5'
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'APS Beamline 11-BM'
_diffrn_radiation_wavelength     0.414204
_diffrn_source                   synchrotron
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        4.42
_pd_proc_ls_prof_wR_expected     5.16
_pd_proc_ls_prof_wR_factor       5.96
_refine_ls_goodness_of_fit_all   1.15
_refine_ls_R_factor_all          1.107
_cod_data_source_file            cm7b01418_si_002.cif
_cod_data_source_block           CuBi
_cod_depositor_comments          'Adding full bibliography for 4002817.cif.'
_cod_original_cell_volume        172.6996(9)
_cod_original_sg_symbol_H-M      Pmma
_cod_database_code               4002817
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z '
'-x+1/2, -y, z '
'-x+1/2, y, z '
'x, -y, z '
'-x, -y, -z '
'x+1/2, -y, -z '
'x+1/2, y, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Bi1 Bi 2 0.25 0.5 0.18132(3) 1 0.5
Cu1 Cu 2 0.25 0 0.41838(9) 1 0.5
Bi2 Bi 2 0.25 0 0.75927(3) 1 0.5
Cu2 Cu 2 0 0.5 0.5 1 0.5
