data_global
_chemical_name_mineral 'Straczekite'
loop_
_publ_author_name
'Kutoglu A'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 162 
_journal_year 1983
_journal_page_first 263
_journal_page_last 272
_publ_section_title
;
 Kristallstruktur der calcium-vanadium-bronze CaxV4+2xV5+(2-2x)O5
 Note: z(Ca1) and z(O5) corrected
;
_database_code_amcsd 0010852
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca1.2 V3.896 O10'
_cell_length_a 11.805
_cell_length_b 3.709
_cell_length_c 9.270
_cell_angle_alpha 90
_cell_angle_beta 101.87
_cell_angle_gamma 90
_cell_volume 397.206
_exptl_crystal_density_diffrn      3.399
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-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
Ca1   0.00000   0.50000   0.50000   0.40000   0.04293
Ca2   0.18647   0.50000   0.49853   0.40000   0.01305
V1   0.09160   0.00000   0.15567   0.97390   0.00671
V2   0.29031   0.50000   0.15258   0.97390   0.00684
O1   0.12030   0.00000   0.33630   1.00000   0.01596
O2   0.11980   0.50000   0.12690   1.00000   0.01127
O3   0.25400   0.00000   0.10620   1.00000   0.01089
O4   0.43850   0.50000   0.10390   1.00000   0.01203
O5   0.32690   0.50000   0.33260   1.00000   0.01697
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
Ca1 0.04290 0.04020 0.04740 0.00000 0.01290 0.00000
Ca2 0.01480 0.01370 0.01010 0.00000 0.00170 0.00000
V1 0.00760 0.00600 0.00700 0.00000 0.00190 0.00000
V2 0.00790 0.00470 0.00730 0.00000 0.00040 0.00000
O1 0.02100 0.01670 0.00980 0.00000 0.00240 0.00000
O2 0.01030 0.00740 0.01630 0.00000 0.00310 0.00000
O3 0.01180 0.00740 0.01360 0.00000 0.00290 0.00000
O4 0.00870 0.01610 0.01120 0.00000 0.00220 0.00000
O5 0.01910 0.01980 0.01070 0.00000 -0.00020 0.00000