data_global
_chemical_name_mineral 'Columbite-(Fe)'
loop_
_publ_author_name
'Tarantino S C'
'Zema M'
'Pistorino M'
'Domeneghetti M C'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 30 
_journal_year 2003
_journal_page_first 590
_journal_page_last 598
_publ_section_title
;
 High-temperature X-ray investigation of natural columbites
 Note: sample BRA3 at T = 20 C
;
_database_code_amcsd 0008842
_chemical_compound_source 'San Jose de Safira, Minas Gerais, Brazil'
_chemical_formula_sum 'Fe.747 Mn.215 Ti.027 Nb1.894 Ta.094 W.003 Sc.003 Ca.001 Sn.001 O6'
_cell_length_a 14.2880
_cell_length_b 5.7364
_cell_length_c 5.0562
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 414.415
_exptl_crystal_density_diffrn      5.524
_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
Fe2+A   0.00000   0.32890   0.25000   0.74700   0.00690
Mn2+A   0.00000   0.32890   0.25000   0.21500   0.00690
Ti4+A   0.00000   0.32890   0.25000   0.02700   0.00690
Nb5+B   0.16170   0.18020   0.74790   0.94700   0.00550
Ta5+B   0.16170   0.18020   0.74790   0.04700   0.00550
W6+B   0.16170   0.18020   0.74790   0.00150   0.00550
Sc3+B   0.16170   0.18020   0.74790   0.00150   0.00550
Ca2+B   0.16170   0.18020   0.74790   0.00050   0.00550
Sn4+B   0.16170   0.18020   0.74790   0.00050   0.00550
O1   0.09710   0.10340   0.06920   1.00000   0.00750
O2   0.08150   0.38270   0.59750   1.00000   0.00920
O3   0.24430   0.12380   0.41860   1.00000   0.00790
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe2+A 0.00610 0.00710 0.00750 0.00000 -0.00020 0.00000
Mn2+A 0.00610 0.00710 0.00750 0.00000 -0.00020 0.00000
Ti4+A 0.00610 0.00710 0.00750 0.00000 -0.00020 0.00000
Nb5+B 0.00490 0.00520 0.00630 0.00030 -0.00030 -0.00010
Ta5+B 0.00490 0.00520 0.00630 0.00030 -0.00030 -0.00010
W6+B 0.00490 0.00520 0.00630 0.00030 -0.00030 -0.00010
Sc3+B 0.00490 0.00520 0.00630 0.00030 -0.00030 -0.00010
Ca2+B 0.00490 0.00520 0.00630 0.00030 -0.00030 -0.00010
Sn4+B 0.00490 0.00520 0.00630 0.00030 -0.00030 -0.00010
O1 0.00810 0.00570 0.00880 0.00120 -0.00030 0.00120
O2 0.00850 0.00770 0.01140 0.00130 -0.00030 -0.00020
O3 0.00840 0.00720 0.00810 -0.00140 -0.00030 -0.00090