data_global
_chemical_name_mineral 'Ferrocolumbite'
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 = 600 C
;
_database_code_amcsd 0008838
_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 14.3515
_cell_length_b 5.7610
_cell_length_c 5.0833
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 420.282
_exptl_crystal_density_diffrn      5.447
_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   0.32720   0.25000   0.74700   0.02990
Mn2+A   0.00000   0.32720   0.25000   0.21500   0.02990
Ti4+A   0.00000   0.32720   0.25000   0.02700   0.02990
Nb5+B   0.16170   0.17990   0.74400   0.94700   0.02250
Ta5+B   0.16170   0.17990   0.74400   0.04700   0.02250
W6+B   0.16170   0.17990   0.74400   0.00150   0.02250
Sc3+B   0.16170   0.17990   0.74400   0.00150   0.02250
Ca2+B   0.16170   0.17990   0.74400   0.00050   0.02250
Sn4+B   0.16170   0.17990   0.74400   0.00050   0.02250
O1   0.09700   0.10290   0.06310   1.00000   0.02510
O2   0.08160   0.38190   0.59410   1.00000   0.03140
O3   0.24420   0.12500   0.41670   1.00000   0.02670
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 0.02570 0.02700 0.03690 0.00000 0.00040 0.00000
Mn2+A 0.02570 0.02700 0.03690 0.00000 0.00040 0.00000
Ti4+A 0.02570 0.02700 0.03690 0.00000 0.00040 0.00000
Nb5+B 0.02020 0.01830 0.02900 0.00020 -0.00060 -0.00020
Ta5+B 0.02020 0.01830 0.02900 0.00020 -0.00060 -0.00020
W6+B 0.02020 0.01830 0.02900 0.00020 -0.00060 -0.00020
Sc3+B 0.02020 0.01830 0.02900 0.00020 -0.00060 -0.00020
Ca2+B 0.02020 0.01830 0.02900 0.00020 -0.00060 -0.00020
Sn4+B 0.02020 0.01830 0.02900 0.00020 -0.00060 -0.00020
O1 0.02410 0.01910 0.03210 0.00330 0.00190 0.00160
O2 0.02870 0.02850 0.03710 0.00560 -0.00430 -0.00060
O3 0.02310 0.02330 0.03360 -0.00270 0.00150 0.00210