#------------------------------------------------------------------------------
#$Date: 2019-11-04 16:50:26 +0100 (lun 04 de nov de 2019) $
#$Revision: 223185 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/29/4002916.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_4002916
loop_
_publ_author_name
'Walsh, James P. S.'
'Clarke, Samantha M.'
'Puggioni, Danilo'
'Tamerius, Alexandra D.'
'Meng, Yue'
'Rondinelli, James M.'
'Jacobsen, Steven D.'
'Freedman, Danna E.'
_publ_section_title
;
 MnBi2: A Metastable High-Pressure Phase in the Mn--Bi System
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3083
_journal_paper_doi               10.1021/acs.chemmater.9b00385
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'Bi2 Mn'
_chemical_formula_sum            'Bi2 Mn'
_chemical_formula_weight         472.8988
_chemical_name_mineral           MnBi2
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.83148(11)
_cell_length_b                   6.83148(11)
_cell_length_c                   5.6572(2)
_cell_measurement_temperature    295
_cell_volume                     264.017(11)
_computing_cell_refinement       'Topas 5'
_computing_structure_refinement  'Topas 5'
_diffrn_ambient_pressure         8700000
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'APS Beamline 16-ID-B'
_diffrn_radiation_wavelength     0.4066
_diffrn_source                   synchrotron
_exptl_crystal_description
'polycrystalline film, 5-15 microns thickness, sandwiched between MgO'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        2.95
_pd_proc_ls_prof_wR_expected     5.10
_pd_proc_ls_prof_wR_factor       4.08
_refine_ls_goodness_of_fit_all   0.80
_refine_ls_R_factor_all          3.513
_cod_data_source_file            cm9b00385_si_001.cif
_cod_data_source_block           mnbi2
_cod_depositor_comments          'Adding full bibliography for 4002916.cif.'
_cod_original_cell_volume        264.016(13)
_cod_original_sg_symbol_H-M      I4/mcm
_cod_database_code               4002916
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, z '
'-x, y, -z+1/2 '
'-x, y, z+1/2 '
'-y, -x, -z+1/2 '
'-y, -x, z+1/2 '
'-y, x, -z '
'-y, x, z '
'y, -x, -z '
'y, -x, z '
'y, x, -z+1/2 '
'y, x, z+1/2 '
'x, -y, -z+1/2 '
'x, -y, z+1/2 '
'x, y, -z '
'-x, -y, -z '
'x+1/2, y+1/2, z+1/2 '
'-x+1/2, -y+1/2, z+1/2 '
'-x+1/2, y+1/2, -z '
'-x+1/2, y+1/2, z '
'-y+1/2, -x+1/2, -z '
'-y+1/2, -x+1/2, z '
'-y+1/2, x+1/2, -z+1/2 '
'-y+1/2, x+1/2, z+1/2 '
'y+1/2, -x+1/2, -z+1/2 '
'y+1/2, -x+1/2, z+1/2 '
'y+1/2, x+1/2, -z '
'y+1/2, x+1/2, z '
'x+1/2, -y+1/2, -z '
'x+1/2, -y+1/2, z '
'x+1/2, y+1/2, -z+1/2 '
'-x+1/2, -y+1/2, -z+1/2 '
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 8 0.16049(12) 0.66049(12) 0 1 0.5
Mn1 Mn 4 0 0 0.25 1 0.5
