data_global
_chemical_name_mineral 'Zirkelite'
loop_
_publ_author_name
'Mazzi F'
'Munno R'
_journal_name_full 'American Mineralogist'
_journal_volume 68 
_journal_year 1983
_journal_page_first 262
_journal_page_last 276
_publ_section_title
;
 Calciobetafite (new mineral of the pyrochlore group) and related minerals from
 Campi Flegrei, Italy; crystal structures of polymignyte and zirkelite:
 comparison with pyrochlore and zirconolite
 Note: B(2,3) for Ti61 has been changed to satisfy symmetry constraints
;
_database_code_amcsd 0000893
_chemical_formula_sum 'Ca.84 Na.31 Th.265 Ce.595 Zr2 (Ti2.16 Nb.524 Ta.316) Fe O14'
_cell_length_a 7.287
_cell_length_b 7.287
_cell_length_c 16.886
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 776.524
_exptl_crystal_density_diffrn      5.499
_symmetry_space_group_name_H-M 'P 31 2 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,x,-z'
  '-y,x-y,1/3+z'
  '-x,-x+y,1/3-z'
  '-x+y,-x,2/3+z'
  'x-y,-y,2/3-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
Ca81   0.83240   0.00000   0.33333   0.59000 ?
Na81   0.83240   0.00000   0.33333   0.06000 ?
Th81   0.83240   0.00000   0.33333   0.01500 ?
Ce81   0.83240   0.00000   0.33333   0.34500 ?
Ca82   0.32950   0.00000   0.33333   0.25000 ?
Na82   0.32950   0.00000   0.33333   0.25000 ?
Th82   0.32950   0.00000   0.33333   0.25000 ?
Ce82   0.32950   0.00000   0.33333   0.25000 ?
Zr7   0.16530   0.66760   0.01660   1.00000 ?
Ti61   0.33300   0.00000   0.83333   0.78000 ?
Nb61   0.33300   0.00000   0.83333   0.21400 ?
Ta61   0.33300   0.00000   0.83333   0.00600 ?
Ti62   0.49700   0.33400   0.16400   0.69000 ?
Nb62   0.49700   0.33400   0.16400   0.15500 ?
Ta62   0.49700   0.33400   0.16400   0.15500 ?
Fe5   0.04400   0.89400   0.16900   0.50000 ?
O1   0.59500   0.63400   0.14280   1.00000   0.01267
O2   0.01000   0.82000   0.05790   1.00000   0.00887
O3   0.52700   0.31400   0.04880   1.00000   0.01900
O4   0.20200   0.22700   0.14420   1.00000   0.01773
O5   0.53200   0.89000   0.05360   1.00000   0.01520
O6   0.94700   0.31200   0.05400   1.00000   0.00887
O7   0.20700   0.61600   0.14250   1.00000   0.01520
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
Ca81 0.00767 0.00605 0.02456 0.00303 -0.00162 -0.00324
Na81 0.00767 0.00605 0.02456 0.00303 -0.00162 -0.00324
Th81 0.00767 0.00605 0.02456 0.00303 -0.00162 -0.00324
Ce81 0.00767 0.00605 0.02456 0.00303 -0.00162 -0.00324
Ca82 0.00323 0.01291 0.02311 0.00646 0.00108 0.00216
Na82 0.00323 0.01291 0.02311 0.00646 0.00108 0.00216
Th82 0.00323 0.01291 0.02311 0.00646 0.00108 0.00216
Ce82 0.00323 0.01291 0.02311 0.00646 0.00108 0.00216
Zr7 0.00706 0.00847 0.01445 0.00404 -0.00324 -0.00216
Ti61 0.01533 0.01735 0.00867 0.00868 -0.00594 -0.01188
Nb61 0.01533 0.01735 0.00867 0.00868 -0.00594 -0.01188
Ta61 0.01533 0.01735 0.00867 0.00868 -0.00594 -0.01188
Ti62 0.00968 0.00908 0.00722 0.00424 0.00486 0.00162
Nb62 0.00968 0.00908 0.00722 0.00424 0.00486 0.00162
Ta62 0.00968 0.00908 0.00722 0.00424 0.00486 0.00162
Fe5 0.05387 0.06739 0.00144 0.03611 -0.00864 -0.00918