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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/9/00/37/9003729.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_9003729
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: AMB n3 Qm=1 from
 Ambatofotsikely, Madagascar
;
_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 Fe0.462 Mn0.476 Nb1.806 O6 Sc0.045 Sn0.004 Ta0.086 Ti0.116 W0.004'
_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 0003827 Ferrocolumbite
2 mineral AMCSD 0003848 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                   14.3267
_cell_length_b                   5.7392
_cell_length_c                   5.0674
_cell_formula_units_Z            4
_cell_volume                     416.661
_cod_original_formula_sum
'Fe.462 Mn.476 Sc.045 Ti.116 Sn.004 Ca.001 Nb1.806 Ta.086 W.004 O6'
_cod_database_code               9003729
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 0.32531 0.25000 0.46200 0.00810
Mn MnA 0.00000 0.32531 0.25000 0.47600 0.00810
Sc ScA 0.00000 0.32531 0.25000 0.04500 0.00810
Ti TiA 0.00000 0.32531 0.25000 0.01200 0.00810
Sn SnA 0.00000 0.32531 0.25000 0.00400 0.00810
Ca CaA 0.00000 0.32531 0.25000 0.00100 0.00810
Nb NbB 0.16211 0.17965 0.74368 0.90300 0.00600
Ta TaB 0.16211 0.17965 0.74368 0.04300 0.00600
Ti TiB 0.16211 0.17965 0.74368 0.05200 0.00600
W WB 0.16211 0.17965 0.74368 0.00200 0.00600
O O1 0.09742 0.10250 0.06410 1.00000 0.00680
O O2 0.08143 0.38350 0.59740 1.00000 0.00870
O O3 0.24383 0.12390 0.41380 1.00000 0.00690
_database_code_amcsd 0003827
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003827
2 AMCSD 0003848
