#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/20/9012097.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9012097
loop_
_publ_author_name
'Matsubara, S.'
_publ_section_title
;
 The crystal structure of orthoericssonite
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              107
_journal_page_last               121
_journal_paper_doi               10.2465/minerj.10.107
_journal_volume                  10
_journal_year                    1980
_chemical_compound_source        'Hijikuzu mine, Iwate Prefecture, Japan'
_chemical_formula_sum            'Ba0.7 Fe1.5 Mn1.4 O9 Si2 Sr0.3 Ti0.1'
_chemical_name_mineral           Orthoericssonite
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2n 2n'
_symmetry_space_group_name_H-M   'P n m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   20.230
_cell_length_b                   6.979
_cell_length_c                   5.392
_cell_formula_units_Z            4
_cell_volume                     761.270
_database_code_amcsd             0014422
_exptl_crystal_density_diffrn    4.258
_cod_original_formula_sum        '(Ba.7 Sr.3) Mn1.4 Fe1.5 Ti.1 Si2 O9'
_cod_database_code               9012097
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-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
1/2-x,1/2-y,1/2+z
x,-y,z
-x,y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ba 0.22483 0.00000 0.16440 0.70000 0.00963
Sr 0.22483 0.00000 0.16440 0.30000 0.00963
Mn1 0.00000 0.25960 0.00000 0.70000 0.00925
Fe12+ 0.00000 0.25960 0.00000 0.30000 0.01077
Mn2 0.00000 0.00000 0.50000 0.70000 0.00925
Fe22+ 0.00000 0.00000 0.50000 0.30000 0.00671
Mn3 0.00000 0.50000 0.50000 0.70000 0.01077
Fe32+ 0.00000 0.50000 0.50000 0.30000 0.00671
Fe3+ 0.14291 0.50000 0.16630 0.90000 0.00519
Ti 0.14291 0.50000 0.16630 0.10000 0.00519
Si 0.13640 0.22620 0.66440 1.00000 0.00532
O1 0.05070 0.00000 0.16570 1.00000 0.01545
O2 0.15820 0.00000 0.66240 1.00000 0.01722
O3 0.05670 0.24650 0.66170 1.00000 0.01026
O4 0.17080 0.30870 0.91370 1.00000 0.01317
O5 0.17220 0.30860 0.41800 1.00000 0.01241
O6 0.05230 0.50000 0.17300 1.00000 0.00747
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014422
