data_global
_chemical_name_mineral 'Stefanweissite'
loop_
_publ_author_name
'Whittle K R'
'Hyatt N C'
'Smith K L'
'Margiolaki I'
'Berry F J'
'Knight K S'
'Lumpkin G R'
_journal_name_full 'American Mineralogist'
_journal_volume 97 
_journal_year 2012
_journal_page_first 291
_journal_page_last 298
_publ_section_title
;
 Combined neutron and X-ray diffraction determination
 of disorder in doped zirconolite-2M
 Note: CaZrTiFe0.5Nb0.5O7
;
_database_code_amcsd 0020828
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca2 Zr2 Ti2.01 Fe Nb.99 O14'
_cell_length_a 12.527951
_cell_length_b 7.304224
_cell_length_c 11.426725
_cell_angle_alpha 90
_cell_angle_beta 100.60200
_cell_angle_gamma 90
_cell_volume 1027.775
_exptl_crystal_density_diffrn      4.722
_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
Ca   0.37500   0.12327   0.49615   1.00000   0.00885
Zr   0.12062   0.12688   0.97294   1.00000   0.01558
Ti1   0.24985   0.12456   0.74455   0.47000   0.01216
Fe1   0.24985   0.12456   0.74455   0.17000   0.01216
Nb1   0.24985   0.12456   0.74455   0.36000   0.01216
Ti2   0.47068   0.05956   0.25189   0.17000   0.00799
Fe2   0.47068   0.05956   0.25189   0.33000   0.00799
Ti3   0.00000   0.12743   0.25000   0.73000   0.01454
Nb3   0.00000   0.12743   0.25000   0.27000   0.01454
O1   0.30127   0.13051   0.28278   1.00000   0.02033
O2   0.46962   0.13773   0.09720   1.00000   0.01115
O3   0.20534   0.08372   0.57080   1.00000   0.00808
O4   0.39595   0.16728   0.71794   1.00000   0.01232
O5   0.71063   0.17600   0.58300   1.00000   0.01167
O6  -0.00320   0.12173   0.41761   1.00000   0.01108
O7   0.11246   0.05264   0.79133   1.00000   0.01009