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 = 511 C
;
_database_code_amcsd 0004171
_chemical_compound_source 'Dungannon Township, Bancroft, Ontario, Canada'
_chemical_formula_sum 'Na3.01 Ca.75 Al3 Si3 C.76 O14.534 H.508'
_cell_length_a 12.6508
_cell_length_b 12.6508
_cell_length_c 5.1707
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 716.665
_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   0.11240   1.00000   0.05670
Na2   0.13020   0.25140   0.29810   0.67000   0.05670
Ca2   0.13020   0.25140   0.29810   0.25000   0.05670
Al   0.07580   0.40450   0.75250   1.00000   0.00870
Si   0.33850   0.41620   0.75000   1.00000   0.00870
C1   0.00000   0.00000   0.69100   0.38000   0.03400
C2   0.00000   0.00000   0.91400   0.38000   0.03400
O1   0.21130   0.40880   0.67700   1.00000   0.02250
O2   0.10550   0.55850   0.74230   1.00000   0.02250
O3   0.01220   0.33520   0.02590   1.00000   0.02250
O4   0.32180   0.36060   0.06620   1.00000   0.02250
OC1   0.03690   0.11530   0.69100   0.38000   0.03400
OC2   0.02420   0.12370   0.91400   0.38000   0.03400
Wat   0.66667   0.33333   0.80700   0.25400   0.02500