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 = 20 C
;
_database_code_amcsd 0008845
_chemical_compound_source 'Kragero, Norway'
_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 14.3860
_cell_length_b 5.7478
_cell_length_c 5.0797
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 420.029
_exptl_crystal_density_diffrn      5.513
_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   0.31970   0.25000   0.79200   0.00690
Fe2+A   0.00000   0.31970   0.25000   0.13800   0.00690
Ti4+A   0.00000   0.31970   0.25000   0.07700   0.00690
Nb5+B   0.16260   0.17960   0.73910   0.89700   0.00720
Ta5+B   0.16260   0.17960   0.73910   0.08300   0.00720
Ca2+B   0.16260   0.17960   0.73910   0.00450   0.00720
Sn4+B   0.16260   0.17960   0.73910   0.00150   0.00720
Sc3+B   0.16260   0.17960   0.73910   0.00100   0.00720
W6+B   0.16260   0.17960   0.73910   0.00050   0.00720
O1   0.09840   0.09850   0.05760   1.00000   0.00880
O2   0.08270   0.38360   0.59690   1.00000   0.01010
O3   0.24370   0.12590   0.41000   1.00000   0.00800
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 0.00630 0.00820 0.00610 0.00000 0.00030 0.00000
Fe2+A 0.00630 0.00820 0.00610 0.00000 0.00030 0.00000
Ti4+A 0.00630 0.00820 0.00610 0.00000 0.00030 0.00000
Nb5+B 0.00820 0.00620 0.00710 0.00020 0.00050 -0.00010
Ta5+B 0.00820 0.00620 0.00710 0.00020 0.00050 -0.00010
Ca2+B 0.00820 0.00620 0.00710 0.00020 0.00050 -0.00010
Sn4+B 0.00820 0.00620 0.00710 0.00020 0.00050 -0.00010
Sc3+B 0.00820 0.00620 0.00710 0.00020 0.00050 -0.00010
W6+B 0.00820 0.00620 0.00710 0.00020 0.00050 -0.00010
O1 0.01040 0.00730 0.00880 0.00110 0.00150 0.00190
O2 0.01110 0.00890 0.01030 0.00140 0.00110 -0.00040
O3 0.00920 0.00590 0.00910 -0.00030 0.00160 -0.00140