data_global
_chemical_name_mineral 'Schreyerite'
loop_
_publ_author_name
'Dobelin N'
'Reznitsky L Z'
'Sklyarov E V'
'Armbruster T'
'Medenbach O'
_journal_name_full 'American Mineralogist'
_journal_volume 91 
_journal_year 2006
_journal_page_first 196
_journal_page_last 202
_publ_section_title
;
 Schreyerite, V2Ti3O9: New occurrence and crystal structure
;
_database_code_amcsd 0004005
_chemical_compound_source 'Sludyanka complex at the southern shore of Lake Baikal, Russia'
_chemical_formula_sum 'V2.254 Cr.158 Fe.036 Ti2.535 O9'
_cell_length_a 17.102
_cell_length_b 5.0253
_cell_length_c 7.0579
_cell_angle_alpha 90
_cell_angle_beta 106.636
_cell_angle_gamma 90
_cell_volume 581.185
_exptl_crystal_density_diffrn      4.462
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-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
V3  -0.07555  -0.50100   0.10036   0.89300   0.00775
Cr3  -0.07555  -0.50100   0.10036   0.07900   0.00775
Fe3  -0.07555  -0.50100   0.10036   0.01800   0.00775
Ti1   0.00000   0.00000   0.00000   0.84500   0.00295
V1   0.00000   0.00000   0.00000   0.15600   0.00295
Ti2  -0.21608   0.00670  -0.07227   0.84500   0.00709
V2  -0.21608   0.00670  -0.07227   0.15600   0.00709
O1  -0.10850   0.15850  -0.02030   1.00000   0.00595
O2  -0.17420  -0.33160   0.07310   1.00000   0.00633
O3  -0.04740  -0.34630  -0.13000   1.00000   0.00507
O4  -0.22620  -0.16790  -0.31900   1.00000   0.00659
O5   0.00000   0.19650  -0.25000   1.00000   0.00469
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
V3 0.01010 0.00680 0.00530 -0.00110 0.00050 0.00030
Cr3 0.01010 0.00680 0.00530 -0.00110 0.00050 0.00030
Fe3 0.01010 0.00680 0.00530 -0.00110 0.00050 0.00030
Ti1 0.00350 0.00210 0.00320 0.00030 0.00090 0.00000
V1 0.00350 0.00210 0.00320 0.00030 0.00090 0.00000
Ti2 0.00720 0.00580 0.00740 0.00070 0.00070 -0.00110
V2 0.00720 0.00580 0.00740 0.00070 0.00070 -0.00110
O1 0.00400 0.00490 0.00890 -0.00050 0.00170 -0.00080
O2 0.00550 0.00510 0.00910 0.00050 0.00340 0.00040
O3 0.00610 0.00410 0.00510 -0.00040 0.00160 -0.00060
O4 0.00810 0.00630 0.00580 -0.00160 0.00250 -0.00050
O5 0.00700 0.00300 0.00390 0.00000 0.00180 0.00000