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#$Date: 2024-08-03 09:56:24 +0200 (Sat 03 de Aug de 2024) $
#$Revision: 293656 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/37/9003732.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_9003732
loop_
_publ_author_name
'Tarantino S C'
'Zema M'
_publ_section_title
;Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid
 solution: A single-crystal X-ray diffraction study Sample: BRA n18 Qm=0.618
 from S. Jose de Safira, Minas Gerais, Brazil Note: Occupancies calculated
 assuming complete Fe/Mn disorder
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1291
_journal_page_last               1300
_journal_paper_doi               10.2138/am.2005.1641
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'Fe0.263 Mn0.07 Nb0.633 O2 Ta0.034'
_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                   14.2427
_cell_length_b                   5.7290
_cell_length_c                   5.0856
_cell_formula_units_Z            12
_cell_volume                     414.967
_cod_original_formula_sum        '(Fe.263 Nb.633 Mn.07 Ta.034) O2'
_cod_database_code               9003732
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
FeA 0.00000 0.33008 0.25000 0.58900 0.00770
NbA 0.00000 0.33008 0.25000 0.25000 0.00770
MnA 0.00000 0.33008 0.25000 0.15600 0.00770
TaA 0.00000 0.33008 0.25000 0.00500 0.00770
NbB 0.16292 0.17652 0.74777 0.82500 0.00660
FeB 0.16292 0.17652 0.74777 0.10000 0.00660
TaB 0.16292 0.17652 0.74777 0.04800 0.00660
MnB 0.16292 0.17652 0.74777 0.02700 0.00660
O1 0.09492 0.10650 0.07180 1.00000 0.00910
O2 0.42004 0.11700 0.09360 1.00000 0.01000
O3 0.75627 0.12180 0.08230 1.00000 0.00820
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003830
2 AMCSD 0003851
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 0003830 "Ferrocolumbite"
2 mineral AMCSD 0003851 "Columbite-(Fe)"
_database_code_amcsd 0003830
