data_global
_chemical_name_mineral 'Cancrinite'
loop_
_publ_author_name
'Rozenberg K A'
'Rastsvetaeva R K'
'Chukanov N V'
_journal_name_full 'Crystallography Reports'
_journal_volume 54 
_journal_year 2009
_journal_page_first 793
_journal_page_last 799
_publ_section_title
;
 Crystal structures of oxalate-bearing cancrinite with an unusual
 arrangement of CO3 groups and sulfate-rich davyne
 Note: Bruker SMART CCD diffractometer
;
_database_code_amcsd 0012419
_chemical_compound_source 'Kovdor massif, Kola Peninsula, Russia'
_chemical_formula_sum 'Si3 Al3 O14.25 Na3.58 Ca.04 K.15 C.5 H1.5'
_cell_length_a 12.688
_cell_length_b 12.688
_cell_length_c 5.189
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 723.437
_exptl_crystal_density_diffrn      2.252
_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
Si   0.33010   0.41310   0.75060   1.00000   0.01393
Al   0.07620   0.41420   0.75120   1.00000   0.01393
O1   0.20340   0.40450   0.67470   1.00000   0.02533
O2   0.11910   0.56530   0.72930   1.00000   0.03546
O3   0.02600   0.35380   0.05410   1.00000   0.02660
O4   0.32260   0.36080   0.03750   1.00000   0.02660
Na1   0.66667   0.33333   0.12540   0.73000   0.03166
Ca   0.66667   0.33333   0.12540   0.04000   0.03166
Na2   0.13260   0.26740   0.28830   0.52000   0.03040
Na3   0.11020   0.22020   0.28700   0.21000   0.05953
K   0.11020   0.22020   0.28700   0.05000   0.05953
Na4   0.15390   0.31340   0.28100   0.22000   0.03293
C1   0.00000   0.00000   0.29700   0.20000   0.04053
O5   0.11600   0.06000   0.30300   0.20000   0.06966
C2   0.00000   0.00000   0.51200   0.30000   0.03040
O6   0.10200   0.09000   0.52400   0.30000   0.06586
Wat   0.30600   0.62000   0.19000   0.25000   0.05066