data_global
_chemical_name_mineral 'Columbite-(Mn)'
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 KRA5 at T = 600 C
 Sample: Kragero, Norway
;
_database_code_amcsd 0008847
_chemical_formula_sum 'Mn.792 Fe.138 Ti.077 Nb1.794 Ta.166 Ca.009 Sn.003 Sc.002 W.001 O6'
_cell_length_a 14.4508
_cell_length_b 5.7741
_cell_length_c 5.1025
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 425.754
_exptl_crystal_density_diffrn      5.439
_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
Mn2+A   0.00000   0.31710   0.25000   0.79200   0.02350
Fe2+A   0.00000   0.31710   0.25000   0.13800   0.02350
Ti4+A   0.00000   0.31710   0.25000   0.07700   0.02350
Nb5+B   0.16280   0.17940   0.73630   0.89700   0.01760
Ta5+B   0.16280   0.17940   0.73630   0.08300   0.01760
Ca2+B   0.16280   0.17940   0.73630   0.00450   0.01760
Sn4+B   0.16280   0.17940   0.73630   0.00150   0.01760
Sc3+B   0.16280   0.17940   0.73630   0.00100   0.01760
W6+B   0.16280   0.17940   0.73630   0.00050   0.01760
O1   0.09810   0.09940   0.05360   1.00000   0.02420
O2   0.08290   0.38380   0.59690   1.00000   0.02710
O3   0.24460   0.12520   0.40770   1.00000   0.02520
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
Mn2+A 0.02100 0.02600 0.02360 0.00000 0.00110 0.00000
Fe2+A 0.02100 0.02600 0.02360 0.00000 0.00110 0.00000
Ti4+A 0.02100 0.02600 0.02360 0.00000 0.00110 0.00000
Nb5+B 0.01720 0.01800 0.01770 0.00010 -0.00080 -0.00030
Ta5+B 0.01720 0.01800 0.01770 0.00010 -0.00080 -0.00030
Ca2+B 0.01720 0.01800 0.01770 0.00010 -0.00080 -0.00030
Sn4+B 0.01720 0.01800 0.01770 0.00010 -0.00080 -0.00030
Sc3+B 0.01720 0.01800 0.01770 0.00010 -0.00080 -0.00030
W6+B 0.01720 0.01800 0.01770 0.00010 -0.00080 -0.00030
O1 0.02630 0.02110 0.02530 0.00060 0.00300 0.00290
O2 0.03510 0.01980 0.02640 0.00430 -0.00330 -0.00280
O3 0.02730 0.02490 0.02330 -0.00190 0.00160 -0.00160