#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:55:24 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288185 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/40/7244083.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_7244083
loop_
_publ_author_name
'Wu, Junkun'
'Yan, Xiaohui'
'Guo, Wenbin'
'Wang, Xiaoming'
'Yin, Congling'
'Kuang, Xiaojun'
_publ_section_title
;
 Molecule-like cluster magnetism and cationic order in the new hexagonal
 perovskite Ba4Sn1.1Mn2.9O12
;
_journal_issue                   63
_journal_name_full               'RSC Advances'
_journal_page_first              40235
_journal_page_last               40242
_journal_paper_doi               10.1039/D1RA07841K
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'Ba4 Mn2.9 O12 Sn1.1'
_chemical_formula_weight         1031.23
_chemical_name_mineral           'ordered hexagonal perovskite'
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_update_record
;
2021-10-21 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.72904(3)
_cell_length_b                   5.72904(3)
_cell_length_c                   28.1637(3)
_cell_measurement_reflns_used    488
_cell_measurement_temperature    298
_cell_measurement_theta_max      60
_cell_measurement_theta_min      2.5
_cell_volume                     800.542(10)
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measurement_device_type  'PANalytical XPERT-PRO'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1
_diffrn_reflns_number            3904
_exptl_crystal_description       dark
_cod_data_source_file            d1ra07841k1.cif
_cod_data_source_block           Ba40Sn11Mn29O120
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        800.54(1)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        Ba4Sn1.1Mn2.9O12
_cod_database_code               7244083
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
'-x+y, -x, z '
'-x+y, y, z '
'-y, -x, z '
'-y, x-y, z '
'y, -x+y, -z '
'y, x, -z '
'x-y, -y, -z '
'x-y, x, -z '
'-x, -x+y, -z '
'x, x-y, z '
'x-1/3, y+1/3, z+1/3 '
'-x-1/3, -y+1/3, -z+1/3 '
'-x+y-1/3, -x+1/3, z+1/3 '
'-x+y-1/3, y+1/3, z+1/3 '
'-y-1/3, -x+1/3, z+1/3 '
'-y-1/3, x-y+1/3, z+1/3 '
'y-1/3, -x+y+1/3, -z+1/3 '
'y-1/3, x+1/3, -z+1/3 '
'x-y-1/3, -y+1/3, -z+1/3 '
'x-y-1/3, x+1/3, -z+1/3 '
'-x-1/3, -x+y+1/3, -z+1/3 '
'x-1/3, x-y+1/3, z+1/3 '
'x+1/3, y-1/3, z-1/3 '
'-x+1/3, -y-1/3, -z-1/3 '
'-x+y+1/3, -x-1/3, z-1/3 '
'-x+y+1/3, y-1/3, z-1/3 '
'-y+1/3, -x-1/3, z-1/3 '
'-y+1/3, x-y-1/3, z-1/3 '
'y+1/3, -x+y-1/3, -z-1/3 '
'y+1/3, x-1/3, -z-1/3 '
'x-y+1/3, -y-1/3, -z-1/3 '
'x-y+1/3, x-1/3, -z-1/3 '
'-x+1/3, -x+y-1/3, -z-1/3 '
'x+1/3, x-y-1/3, z-1/3 '
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O2 0.01159 0.01159 0.01159 0 0 0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Sn1 Sn a 0 0 0 0.88 0.83(3)
Mn1 Mn a 0 0 0 0.12 0.83(3)
Ba1 Ba c 0.6666667 0.3333333 0.04672(5) 1 0.94(7)
Ba2 Ba c 0 0 0.12840(4) 1 0.88(7)
Mn2 Mn c 0.3333333 0.6666667 0.07695(8) 0.89 1.46(5)
Sn2 Sn c 0.3333333 0.6666667 0.07695(8) 0.11 1.46(5)
Mn3 Mn b 0.3333333 0.6666667 0.1666667 1 1.19(6)
O1 O h 0.48062(9) 0.51938(9) 0.12380(4) 1 1.07(6)
O2 O h 0.49856(11) 0.50144(11) 0.29189(4) 1 1.20(6)
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba +2
Sn +4
Mn +4
O -2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Ba1 O1 68.256 1_555 1_555 6_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ba1 O1 2.84971 1_555 6_655
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2023-12-08T16:45:00+02:00
;
 Changed data name '_atom_site_symmetry_multiplicity' to
 '_atom_site_Wyckoff_symbol'.
;
