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 = 300 C
;
_database_code_amcsd 0008846
_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 14.4159
_cell_length_b 5.7593
_cell_length_c 5.0905
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 422.641
_exptl_crystal_density_diffrn      5.479
_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   0.31880   0.25000   0.79200   0.01580
Fe2+A   0.00000   0.31880   0.25000   0.13800   0.01580
Ti4+A   0.00000   0.31880   0.25000   0.07700   0.01580
Nb5+B   0.16270   0.17920   0.73750   0.89700   0.01240
Ta5+B   0.16270   0.17920   0.73750   0.08300   0.01240
Ca2+B   0.16270   0.17920   0.73750   0.00450   0.01240
Sn4+B   0.16270   0.17920   0.73750   0.00150   0.01240
Sc3+B   0.16270   0.17920   0.73750   0.00100   0.01240
W6+B   0.16270   0.17920   0.73750   0.00050   0.01240
O1   0.09840   0.09900   0.05550   1.00000   0.01800
O2   0.08290   0.38290   0.59670   1.00000   0.02050
O3   0.24490   0.12630   0.40900   1.00000   0.01730
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 0.01340 0.01780 0.01600 0.00000 0.00120 0.00000
Fe2+A 0.01340 0.01780 0.01600 0.00000 0.00120 0.00000
Ti4+A 0.01340 0.01780 0.01600 0.00000 0.00120 0.00000
Nb5+B 0.01160 0.01290 0.01260 0.00060 -0.00080 -0.00020
Ta5+B 0.01160 0.01290 0.01260 0.00060 -0.00080 -0.00020
Ca2+B 0.01160 0.01290 0.01260 0.00060 -0.00080 -0.00020
Sn4+B 0.01160 0.01290 0.01260 0.00060 -0.00080 -0.00020
Sc3+B 0.01160 0.01290 0.01260 0.00060 -0.00080 -0.00020
W6+B 0.01160 0.01290 0.01260 0.00060 -0.00080 -0.00020
O1 0.01670 0.01890 0.01830 -0.00070 -0.00070 0.00130
O2 0.02450 0.02030 0.01680 0.00620 0.00000 0.00530
O3 0.02010 0.01680 0.01510 0.00020 0.00040 0.00530