#------------------------------------------------------------------------------
#$Date: 2024-08-03 09:56:24 +0200 (Sat 03 de Aug de 2024) $
#$Revision: 293656 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/37/9003739.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_9003739
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=0.902
 from S. Jose de Safira, Minas Gerais, Brazil Sample: Annealed at T = 800 C
 for t = 40 m 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            'Fe0.791 Mn0.209 Nb1.9 O6 Ta0.1'
_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                   14.2744
_cell_length_b                   5.7321
_cell_length_c                   5.0616
_cell_formula_units_Z            4
_cell_volume                     414.152
_exptl_crystal_thermal_history   'Annealed at T = 800 C for t = 40 m'
_cod_original_formula_sum        'Fe.791 Mn.209 Nb1.9 Ta.1 O6'
_cod_database_code               9003739
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 0.32897 0.25000 0.73900 0.00610
MnA 0.00000 0.32897 0.25000 0.19500 0.00610
NbA 0.00000 0.32897 0.25000 0.06600 0.00610
NbB 0.16196 0.17943 0.74774 0.91700 0.00470
TaB 0.16196 0.17943 0.74774 0.05000 0.00470
FeB 0.16196 0.17943 0.74774 0.02600 0.00470
MnB 0.16196 0.17943 0.74774 0.00700 0.00470
O1 0.09645 0.10415 0.07000 1.00000 0.00700
O2 0.41903 0.11675 0.09640 1.00000 0.00840
O3 0.75604 0.12375 0.08210 1.00000 0.00660
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003837
2 AMCSD 0003858
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 0003837 "Ferrocolumbite"
2 mineral AMCSD 0003858 "Columbite-(Fe)"
_database_code_amcsd 0003837
