data_global
_chemical_name_mineral 'Cancrinite'
loop_
_publ_author_name
'Hassan I'
'Antao S M'
'Parise J B'
_journal_name_full 'American Mineralogist'
_journal_volume 91 
_journal_year 2006
_journal_page_first 1117
_journal_page_last 1124
_publ_section_title
;
 Cancrinite: Crystal structure, phase transitions, and
 dehydration behaviour with temperature
 Sample: T = 496 C
;
_database_code_amcsd 0004170
_chemical_compound_source 'Dungannon Township, Bancroft, Ontario, Canada'
_chemical_formula_sum 'Na3.01 Ca.75 Al3 Si3 C.76 O14.568 H.576'
_cell_length_a 12.6538
_cell_length_b 12.6538
_cell_length_c 5.1736
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 717.407
_exptl_crystal_density_diffrn      2.348
_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   0.11260   1.00000   0.05700
Na2   0.13020   0.25120   0.29820   0.67000   0.05700
Ca2   0.13020   0.25120   0.29820   0.25000   0.05700
Al   0.07550   0.40410   0.75110   1.00000   0.00820
Si   0.33870   0.41650   0.75000   1.00000   0.00820
C1   0.00000   0.00000   0.69100   0.38000   0.03600
C2   0.00000   0.00000   0.91300   0.38000   0.03600
O1   0.21140   0.40840   0.67740   1.00000   0.02340
O2   0.10520   0.55780   0.74120   1.00000   0.02340
O3   0.01280   0.33600   0.02590   1.00000   0.02340
O4   0.32130   0.35960   0.06420   1.00000   0.02340
OC1   0.03740   0.11540   0.69100   0.38000   0.03600
OC2   0.02530   0.12250   0.91300   0.38000   0.03600
Wat   0.66667   0.33333   0.79830   0.28800   0.02500