data_global
_chemical_name_mineral 'Cancrinite'
loop_
_publ_author_name
'Jarchow O'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 122 
_journal_year 1965
_journal_page_first 407
_journal_page_last 422
_publ_section_title
;
 Atomanordnung und Strukturverfeinerung von Cancrinit
;
_database_code_amcsd 0019757
_chemical_compound_source 'Litchfield, USA'
_chemical_formula_sum 'Na3.16 Ca.44 Fe.04 Al3 Si3 O15.45 C.74 H2.46'
_cell_length_a 12.75
_cell_length_b 12.75
_cell_length_c 5.14
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 723.626
_exptl_crystal_density_diffrn      2.369
_symmetry_space_group_name_H-M 'P 63'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x-y,x,1/2+z'
  '-y,x-y,z'
  '-x,-y,1/2+z'
  '-x+y,-x,z'
  'y,-x+y,1/2+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
Na1   0.66667   0.33333   0.14400   0.79000   0.03217
Ca1   0.66667   0.33333   0.14400   0.11000   0.03217
Fe1   0.66667   0.33333   0.14400   0.01000   0.03217
Na2   0.12320   0.24860   0.29200   0.79000   0.02204
Ca2   0.12320   0.24860   0.29200   0.11000   0.02204
Fe2   0.12320   0.24860   0.29200   0.01000   0.02204
Al   0.32720   0.41010   0.75080   1.00000   0.00937
Si   0.07500   0.41240   0.75000   1.00000   0.00925
O1   0.20390   0.40450   0.65890   1.00000   0.01748
O2   0.11410   0.56230   0.72290   1.00000   0.02026
O3   0.02690   0.34850   0.06190   1.00000   0.01343
O4   0.31500   0.35870   0.04070   1.00000   0.01938
C   0.00000   0.00000   0.68350   0.74000   0.02799
O5   0.05840   0.12000   0.68570   0.74000   0.03103
Wat   0.61500   0.31300   0.64920   0.41000   0.04813