#------------------------------------------------------------------------------
#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/97/9009727.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_9009727
loop_
_publ_author_name
'Miura, H.'
_publ_section_title
;
 The crystal structure of hollandite
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              119
_journal_page_last               129
_journal_paper_doi               10.2465/minerj.13.119
_journal_volume                  13
_journal_year                    1986
_chemical_compound_source        'Gowari Wadhona, India'
_chemical_formula_sum            'Ba0.75 Fe0.08 K0.19 Mn3.92 O8'
_chemical_name_mineral           Hollandite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.17
_cell_angle_gamma                90
_cell_length_a                   10.006
_cell_length_b                   2.866
_cell_length_c                   9.746
_cell_formula_units_Z            2
_cell_volume                     279.430
_database_code_amcsd             0014428
_exptl_crystal_density_diffrn    5.446
_cod_original_formula_sum        'Ba.75 K.19 (Mn3.92 Fe.08) O8'
_cod_database_code               9009727
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba 0.00000 0.50000 0.00000 0.75000
K 0.00000 0.50000 0.00000 0.19000
Mn1 0.16405 0.00000 0.34692 0.98000
Fe1 0.16405 0.00000 0.34692 0.02000
Mn2 0.35185 0.00000 0.83170 0.98000
Fe2 0.35185 0.00000 0.83170 0.02000
O1 0.20560 0.00000 0.14950 1.00000
O2 0.15800 0.00000 0.80190 1.00000
O3 0.15480 0.00000 0.54310 1.00000
O4 0.54180 0.00000 0.82310 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014428
