data_global
_chemical_name_mineral 'Columbite-(Fe)'
loop_
_publ_author_name
'Tarantino S C'
'Zema M'
_journal_name_full 'American Mineralogist'
_journal_volume 90 
_journal_year 2005
_journal_page_first 1291
_journal_page_last 1300
_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
;
_database_code_amcsd 0003851
_chemical_formula_sum '(Fe.263 Nb.633 Mn.07 Ta.034) O2'
_cell_length_a 14.2427
_cell_length_b 5.7290
_cell_length_c 5.0856
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 414.967
_exptl_crystal_density_diffrn      5.545
_symmetry_space_group_name_H-M 'P b c n'
loop_
_space_group_symop_operation_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