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#$Date: 2024-08-03 10:56:24 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293656 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/72/9007254.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_9007254
loop_
_publ_author_name
'Tarantino S C'
'Zema M'
'Pistorino M'
'Domeneghetti M C'
_publ_section_title
;
 High-temperature X-ray investigation of natural columbites
 Note: sample KRA5 at T = 20 C
 Locality: Kragero, Norway
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              590
_journal_page_last               598
_journal_paper_doi               10.1007/s00269-003-0345-z
_journal_volume                  30
_journal_year                    2003
_chemical_formula_sum
'Ca0.009 Fe0.138 Mn0.792 Nb1.794 O6 Sc0.002 Sn0.003 Ta0.166 Ti0.077 W0.001'
_chemical_name_mineral           Manganocolumbite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.3860
_cell_length_b                   5.7478
_cell_length_c                   5.0797
_cell_formula_units_Z            4
_cell_volume                     420.029
_diffrn_ambient_temperature      293.15
_cod_original_formula_sum
'Mn.792 Fe.138 Ti.077 Nb1.794 Ta.166 Ca.009 Sn.003 Sc.002 W.001 O6'
_cod_database_code               9007254
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+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
Mn2+A 0.00000 0.31970 0.25000 0.79200 0.00690
Fe2+A 0.00000 0.31970 0.25000 0.13800 0.00690
Ti4+A 0.00000 0.31970 0.25000 0.07700 0.00690
Nb5+B 0.16260 0.17960 0.73910 0.89700 0.00720
Ta5+B 0.16260 0.17960 0.73910 0.08300 0.00720
Ca2+B 0.16260 0.17960 0.73910 0.00450 0.00720
Sn4+B 0.16260 0.17960 0.73910 0.00150 0.00720
Sc3+B 0.16260 0.17960 0.73910 0.00100 0.00720
W6+B 0.16260 0.17960 0.73910 0.00050 0.00720
O1 0.09840 0.09850 0.05760 1.00000 0.00880
O2 0.08270 0.38360 0.59690 1.00000 0.01010
O3 0.24370 0.12590 0.41000 1.00000 0.00800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008839
2 AMCSD 0008845
loop_
_[local]_alternative_name_id
_[local]_alternative_name_type
_[local]_alternative_name_source
_[local]_alternative_name_source_id
_[local]_alternative_name_value
1 mineral AMCSD 0008839 "Manganocolumbite"
2 mineral AMCSD 0008845 "Columbite-(Mn)"
_database_code_amcsd 0008839
