data_global
_chemical_name_mineral 'Kyzylkumite'
loop_
_publ_author_name
'Armbruster T'
'Lazic B'
'Reznitsky L Z'
'Sklyarov E V'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 77 
_journal_year 2013
_journal_page_first 33
_journal_page_last 44
_publ_section_title
;
 Kyzylkumite, Ti2V3+O5(OH): new structure type, modularity and revised formula
;
_database_code_amcsd 0019815
_chemical_compound_source 'Sludyanka complex, South Baikal, Russia'
_chemical_formula_sum 'Ti2 (V.94 Cr.06) O6 H'
_cell_length_a 8.4787
_cell_length_b 4.5624
_cell_length_c 10.0330
_cell_angle_alpha 90
_cell_angle_beta 93.174
_cell_angle_gamma 90
_cell_volume 387.513
_exptl_crystal_density_diffrn      4.178
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-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
TiM1   0.08253  -0.00466  -0.12620   1.00000   0.00721
TiM2   0.22693  -0.00921  -0.38492   1.00000   0.00843
VM3   0.39733   0.00554  -0.65117   0.94000   0.00821
CrM3   0.39733   0.00554  -0.65117   0.06000   0.00821
O1   0.07493  -0.22160  -0.29701   1.00000   0.00820
O2   0.25205   0.21630  -0.21405   1.00000   0.00870
O3  -0.08920  -0.21590  -0.04235   1.00000   0.00890
O4  -0.24574   0.28200   0.05147   1.00000   0.00860
O5  -0.41865  -0.21190   0.45759   1.00000   0.00820
O6   0.41440  -0.24630  -0.80111   1.00000   0.00920
H5  -0.42100  -0.42000   0.45200   1.00000   0.05000
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
TiM1 0.00681 0.00821 0.00667 -0.00003 0.00079 -0.00016
TiM2 0.00867 0.00946 0.00726 0.00050 0.00144 0.00006
VM3 0.00677 0.00808 0.00986 0.00139 0.00128 0.00082
CrM3 0.00677 0.00808 0.00986 0.00139 0.00128 0.00082
O1 0.00870 0.00900 0.00720 -0.00240 0.00170 -0.00060
O2 0.00750 0.00950 0.00910 -0.00160 -0.00020 0.00020
O3 0.00880 0.00950 0.00820 -0.00240 0.00070 -0.00010
O4 0.00800 0.00970 0.00820 0.00240 0.00030 0.00150
O5 0.00770 0.00800 0.00880 -0.00090 0.00090 0.00030
O6 0.00660 0.01040 0.01060 -0.00060 0.00110 -0.00220