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 0001066
_chemical_formula_sum '(Ti2.41 V2.295 Fe2.295) Ba.35 As.94 O14'
_cell_length_a 7.105
_cell_length_b 14.217
_cell_length_c 5.043
_cell_angle_alpha 90
_cell_angle_beta 104.97
_cell_angle_gamma 90
_cell_volume 492.114
_exptl_crystal_density_diffrn      4.744
_symmetry_space_group_name_H-M 'A 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '-x,y,-z'
  '-x,1/2+y,1/2-z'
  'x,-y,z'
  'x,1/2-y,1/2+z'
  '-x,-y,-z'
  '-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti1   0.00000   0.00000   0.00000   0.55000
V1   0.00000   0.00000   0.00000   0.22500
Fe1   0.00000   0.00000   0.00000   0.22500
Ti2   0.00000   0.61720   0.00000   0.45000
V2   0.00000   0.61720   0.00000   0.27500
Fe2   0.00000   0.61720   0.00000   0.27500
Ti3   0.31710   0.19160   0.11850   0.24000
V3   0.31710   0.19160   0.11850   0.38000
Fe3   0.31710   0.19160   0.11850   0.38000
Ba   0.50000   0.50000   0.00000   0.35000
As   0.58070   0.00000   0.23960   0.47000
O1   0.15930   0.09830   0.23290   1.00000
O2   0.17410   0.29850   0.22750   1.00000
O3   0.50000   0.28590   0.00000   1.00000
O4   0.50000   0.09470   0.00000   1.00000
O5   0.14880   0.00000   0.71750   1.00000
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
Ti1 0.00860 0.00780 0.00870 0.00000 0.00160 0.00000
V1 0.00860 0.00780 0.00870 0.00000 0.00160 0.00000
Fe1 0.00860 0.00780 0.00870 0.00000 0.00160 0.00000
Ti2 0.00790 0.01410 0.01020 0.00000 0.00340 0.00000
V2 0.00790 0.01410 0.01020 0.00000 0.00340 0.00000
Fe2 0.00790 0.01410 0.01020 0.00000 0.00340 0.00000
Ti3 0.00600 0.00740 0.00620 -0.00180 0.00250 -0.00070
V3 0.00600 0.00740 0.00620 -0.00180 0.00250 -0.00070
Fe3 0.00600 0.00740 0.00620 -0.00180 0.00250 -0.00070
Ba 0.01020 0.00840 0.00950 0.00000 -0.00280 0.00000
As 0.00320 0.00470 0.00990 0.00000 0.00130 0.00000
O1 0.00800 0.00800 0.00900 -0.00100 0.00300 0.00000
O2 0.00800 0.01000 0.00600 0.00300 0.00000 0.00100
O3 0.00600 0.00800 0.00600 0.00000 0.00200 0.00000
O4 0.01500 0.00800 0.01600 0.00000 0.00200 0.00000
O5 0.01100 0.00900 0.01000 0.00000 0.00400 0.00000