data_global
_chemical_name_mineral 'Tomichite'
loop_
_publ_author_name
'Grey I E'
'Madsen I C'
'Harris D C'
_journal_name_full 'American Mineralogist'
_journal_volume 72 
_journal_year 1987
_journal_page_first 201
_journal_page_last 208
_publ_section_title
;
 Barian tomichite, Ba.5(As2).5Ti2(V,Fe)5O13(OH), its crystal structure and
 relationship to derbylite and tomichite
;
_database_code_amcsd 0001067
_chemical_formula_sum '(Ti2.98 V3.02 Fe) As O14'
_cell_length_a 7.119
_cell_length_b 14.176
_cell_length_c 4.992
_cell_angle_alpha 90
_cell_angle_beta 105.1
_cell_angle_gamma 90
_cell_volume 486.393
_exptl_crystal_density_diffrn      4.447
_symmetry_space_group_name_H-M 'P 1 21/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-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
Ti1   0.49650   0.25000   0.74530   0.60000   0.00443
V1   0.49650   0.25000   0.74530   0.30000   0.00443
Fe1   0.49650   0.25000   0.74530   0.10000   0.00443
Ti2   0.50170   0.12890   0.24840   0.62000   0.00291
V2   0.50170   0.12890   0.24840   0.28500   0.00291
Fe2   0.50170   0.12890   0.24840   0.09500   0.00291
Ti3   0.81710   0.06060   0.87360   0.30000   0.00127
V3   0.81710   0.06060   0.87360   0.52500   0.00127
Fe3   0.81710   0.06060   0.87360   0.17500   0.00127
Ti4   0.81950  -0.06200   0.37550   0.27000   0.00190
V4   0.81950  -0.06200   0.37550   0.55000   0.00190
Fe4   0.81950  -0.06200   0.37550   0.18000   0.00190
As   0.07890   0.25000   0.01250   1.00000   0.00595
O1   0.34200   0.25000   0.03300   1.00000   0.00013
O2   0.67300  -0.04700  -0.02300   1.00000   0.00633
O3   0.65400   0.15200  -0.02300   1.00000   0.00241
O4   0.00300   0.15500   0.75600   1.00000   0.00659
O5   0.00200   0.03400   0.25200   1.00000   0.00570
O6   0.67700   0.04800   0.48300   1.00000   0.00431
O7   0.34200   0.15200   0.51600   1.00000   0.00545
O8   0.64700   0.25000   0.45800   1.00000   0.00481