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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/9/00/72/9007253.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_9007253
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 BRA3 at T = 600 C
 Locality: San Jose de Safira, Minas Gerais, Brazil
;
_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
'Ca0.001 Fe0.747 Mn0.215 Nb1.894 O6 Sc0.003 Sn0.001 Ta0.094 Ti0.027 W0.003'
_chemical_name_mineral           Ferrocolumbite
_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                   14.3515
_cell_length_b                   5.7610
_cell_length_c                   5.0833
_cell_formula_units_Z            4
_cell_volume                     420.282
_diffrn_ambient_temperature      873.15
_cod_original_formula_sum
'Fe.747 Mn.215 Ti.027 Nb1.894 Ta.094 W.003 Sc.003 Ca.001 Sn.001 O6'
_cod_database_code               9007253
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
Fe2+A 0.00000 0.32720 0.25000 0.74700 0.02990
Mn2+A 0.00000 0.32720 0.25000 0.21500 0.02990
Ti4+A 0.00000 0.32720 0.25000 0.02700 0.02990
Nb5+B 0.16170 0.17990 0.74400 0.94700 0.02250
Ta5+B 0.16170 0.17990 0.74400 0.04700 0.02250
W6+B 0.16170 0.17990 0.74400 0.00150 0.02250
Sc3+B 0.16170 0.17990 0.74400 0.00150 0.02250
Ca2+B 0.16170 0.17990 0.74400 0.00050 0.02250
Sn4+B 0.16170 0.17990 0.74400 0.00050 0.02250
O1 0.09700 0.10290 0.06310 1.00000 0.02510
O2 0.08160 0.38190 0.59410 1.00000 0.03140
O3 0.24420 0.12500 0.41670 1.00000 0.02670
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008838
2 AMCSD 0008844
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 0008838 "Ferrocolumbite"
2 mineral AMCSD 0008844 "Columbite-(Fe)"
_database_code_amcsd 0008838
