data_global
_chemical_name_mineral 'Zirkelite'
loop_
_publ_author_name
'Sinclair W'
'Eggleton R A'
_journal_name_full 'American Mineralogist'
_journal_volume 67 
_journal_year 1982
_journal_page_first 615
_journal_page_last 620
_publ_section_title
;
 Structure refinement of zirkelite from Kaiserstuhl, West Germany
;
_database_code_amcsd 0000869
_chemical_formula_sum '(Ca1.74 Th.26) Zr2 Ti2.11 Fe.91 Nb.98 O14'
_cell_length_a 12.431
_cell_length_b 7.224
_cell_length_c 11.483
_cell_angle_alpha 90
_cell_angle_beta 100.33
_cell_angle_gamma 90
_cell_volume 1014.477
_exptl_crystal_density_diffrn      5.103
_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
Ca1   0.37520   0.12450   0.49710   0.87000
Th1   0.37520   0.12450   0.49710   0.13000
Zr2   0.12100   0.21610  -0.02390   0.85000
Ti2   0.12100   0.21610  -0.02390   0.15000
Fe3   0.25000   0.12520   0.74500   0.12500
Ti3   0.25000   0.12520   0.74500   0.37500
Nb3   0.25000   0.12520   0.74500   0.35000
Zr3   0.25000   0.12520   0.74500   0.15000
Fe4   0.47880   0.08920   0.25090   0.33000
Ti4   0.47880   0.08920   0.25090   0.17000
Ti5   0.00000   0.12790   0.25000   0.72000
Nb5   0.00000   0.12790   0.25000   0.28000
O1   0.30870   0.12430   0.28640   1.00000
O2   0.46930   0.13730   0.08910   1.00000
O3   0.20700   0.08570   0.56870   1.00000
O4   0.39570   0.16650   0.71510   1.00000
O5   0.71210   0.17000   0.58210   1.00000
O6  -0.00240   0.11570   0.41890   1.00000
O7   0.10860   0.06530   0.79170   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
Ca1 0.02000 0.01900 0.02900 0.00300 0.00500 0.00400
Th1 0.02000 0.01900 0.02900 0.00300 0.00500 0.00400
Zr2 0.01700 0.01200 0.02300 0.00200 0.00400 0.00100
Ti2 0.01700 0.01200 0.02300 0.00200 0.00400 0.00100
Fe3 0.01900 0.01700 0.02100 -0.00100 0.00500 0.00000
Ti3 0.01900 0.01700 0.02100 -0.00100 0.00500 0.00000
Nb3 0.01900 0.01700 0.02100 -0.00100 0.00500 0.00000
Zr3 0.01900 0.01700 0.02100 -0.00100 0.00500 0.00000
Fe4 0.05600 0.06200 0.00900 -0.00300 -0.00200 -0.00400
Ti4 0.05600 0.06200 0.00900 -0.00300 -0.00200 -0.00400
Ti5 0.02000 0.02000 0.02000 0.00000 0.00200 0.00000
Nb5 0.02000 0.02000 0.02000 0.00000 0.00200 0.00000
O1 0.06200 0.01300 0.04200 -0.00400 0.00700 -0.00700
O2 0.02800 0.02400 0.05100 0.00200 0.00400 0.00200
O3 0.03000 0.02800 0.04800 -0.00700 -0.00100 -0.00700
O4 0.03500 0.04100 0.03600 -0.01000 0.00500 0.00000
O5 0.03400 0.02700 0.03100 0.00000 -0.00400 0.00700
O6 0.03100 0.02800 0.03500 0.00100 0.01000 0.00500
O7 0.02600 0.04300 0.04100 -0.01400 -0.00100 0.00300