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#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/37/9003728.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_9003728
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 n3 Qm=1 from
 S. Jose de Safira, Minas Gerais, Brazil
;
_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
'Ca0.001 Fe0.202 Mn0.767 Nb1.91 O6 Sc0.001 Sn0.001 Ta0.08 Ti0.036 W0.002'
_chemical_name_mineral           Ferrocolumbite
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 0003826 Ferrocolumbite
2 mineral AMCSD 0003847 Columbite-(Fe)
_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                   14.2877
_cell_length_b                   5.7363
_cell_length_c                   5.0561
_cell_formula_units_Z            4
_cell_volume                     414.391
_cod_original_formula_sum
'Fe.202 Mn.767 Ti.036 Sc.001 Ca.001 Sn.001 Nb1.91 Ta.08 W.002 O6'
_cod_database_code               9003728
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Fe FeA 0.00000 0.32935 0.25000 0.20200 0.00660
Mn MnA 0.00000 0.32935 0.25000 0.76700 0.00660
Ti TiA 0.00000 0.32935 0.25000 0.02800 0.00660
Sc ScA 0.00000 0.32935 0.25000 0.00100 0.00660
Ca CaA 0.00000 0.32935 0.25000 0.00100 0.00660
Sn SnA 0.00000 0.32935 0.25000 0.00100 0.00660
Nb NbB 0.16151 0.18026 0.74792 0.95500 0.00470
Ta TaB 0.16151 0.18026 0.74792 0.04000 0.00470
Ti TiB 0.16151 0.18026 0.74792 0.00400 0.00470
W WB 0.16151 0.18026 0.74792 0.00100 0.00470
O O1 0.09697 0.10323 0.06932 1.00000 0.00690
O O2 0.08150 0.38359 0.59769 1.00000 0.00800
O O3 0.24388 0.12397 0.41844 1.00000 0.00610
_database_code_amcsd 0003826
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003826
2 AMCSD 0003847
