data_global
_chemical_name_mineral 'Laachite'
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: CaZrFeNbO7, model 3
;
_database_code_amcsd 0020831
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca2 Zr2 Fe2 Nb2 O14'
_cell_length_a 12.670281
_cell_length_b 7.378349
_cell_length_c 11.525772
_cell_angle_alpha 90
_cell_angle_beta 100.66950
_cell_angle_gamma 90
_cell_volume 1058.867
_exptl_crystal_density_diffrn      4.919
_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   0.37665   0.12293   0.49666   1.00000   0.01770
Zr   0.11915   0.12839   0.97453   1.00000   0.02580
Fe1   0.24856   0.12356   0.74309   0.21000   0.00920
Nb1   0.24856   0.12356   0.74309   0.79000   0.00920
Fe2   0.46946   0.06708   0.25155   0.50000   0.02390
Fe3   0.00000   0.13079   0.25000   0.58000   0.01250
Nb3   0.00000   0.13079   0.25000   0.42000   0.01250
O1   0.30083   0.12864   0.28376   1.00000   0.01780
O2   0.46886   0.13961   0.09774   1.00000   0.01670
O3   0.20485   0.08221   0.56824   1.00000   0.01250
O4   0.39554   0.16499   0.71682   1.00000   0.01460
O5   0.71011   0.18073   0.58384   1.00000   0.01530
O6  -0.00603   0.12121   0.41724   1.00000   0.01450
O7   0.11093   0.05351   0.79435   1.00000   0.01850