#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/58/1515831.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_1515831
loop_
_publ_author_name
'Yang, Tao'
'Abakumov, Artem M.'
'Hadermann, Joke'
'Van Tendeloo, Gustaaf'
'Nowik, Israel'
'Stephens, Peter W.'
'Hemberger, Joachim'
'Tsirlin, Alexander A.'
'Ramanujachary, Kandalam V.'
'Lofland, Samuel'
'Croft, Mark'
'Ignatov, Alexander'
'Sun, Junliang'
'Greenblatt, Martha'
_publ_section_title
;
 BiMnFe2O6, a polysynthetically twinned hcp MO structure
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              751
_journal_paper_doi               10.1039/c0sc00348d
_journal_volume                  1
_journal_year                    2010
_chemical_formula_moiety         BiMnFe2O6
_chemical_formula_sum            'Bi Fe2 Mn O6'
_chemical_formula_weight         471.62
_chemical_name_systematic        ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.03590(3)
_cell_length_b                   7.07342(4)
_cell_length_c                   12.65425(6)
_cell_measurement_pressure       101
_cell_measurement_temperature    293
_cell_volume                     450.757(4)
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'PANalytical X Pert Pro Alpha-1'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540596
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    6.947
_exptl_crystal_F_000             832.0
_pd_char_colour                  Gray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        119.987
_pd_meas_2theta_range_min        10.007
_pd_meas_number_of_points        7779
_pd_meas_scan_method             step
_pd_prep_pressure                101
_pd_prep_temperature             1273
_pd_proc_ls_background_function  '6 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.024
_pd_proc_ls_prof_wR_expected     0.0125
_pd_proc_ls_prof_wR_factor       0.032
_pd_spec_mounting                ' ?'
_pd_spec_shape                   irregular
_refine_ls_number_constraints    4
_refine_ls_number_parameters     46
_refine_ls_number_restraints     0
_cod_data_source_file            c0sc00348d.txt
_cod_data_source_block           compouind
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        450.757(6)
_cod_database_code               1515831
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, -y+1/2, z+1/2'
2 '-x, y+1/2, z'
3 'x, y, -z+1/2'
4 '-x, -y, -z'
5 '-x, y+1/2, -z+1/2'
6 'x, -y+1/2, -z'
7 '-x, -y, z+1/2'
8 'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_U_iso_or_equiv
Bi Bi 0.9705(1) 0.3695(1) 0.25 1 4 d 0.0063(2)
Mn1 Mn 0.4891(3) 0.3403(2) 0.60356(7) 0.3 8 e 0.0078(3)
Fe1 Fe 0.4891(3) 0.3403(2) 0.60356(7) 0.7 8 e 0.0078(3)
Mn2 Mn 0 0.5 0.5 0.4 4 a 0.0032(5)
Fe2 Fe 0 0.5 0.5 0.6 4 a 0.0032(5)
O1 O 0.1628(4) 0.9371(3) 0.6366(2) 1 8 e 0.0063(5)
O2 O 0.6640(4) 0.0924(4) 0.5765(2) 1 8 e 0.0094(5)
O3 O 0.7913(6) 0.75 0.5 1 4 c 0.0086(7)
O4 O 0.3450(7) 0.1977(4) 0.25 1 4 d 0.0068(7)
loop_
_audit_conform.dict_name
_audit_conform.dict_location
cif_core.dic ftp://ftp.iucr.org/pub/cif_core.dic
cif_pd.dic ftp://ftp.iucr.org/pub/cif_pd.dic
