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 = 25 C
;
_database_code_amcsd 0004165
_chemical_compound_source 'Dungannon Township, Bancroft, Ontario, Canada'
_chemical_formula_sum 'Na3.01 Ca.75 Al3 Si3 C.76 O15.081 H1.602'
_cell_length_a 12.5906
_cell_length_b 12.5906
_cell_length_c 5.1168
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 702.460
_exptl_crystal_density_diffrn      2.442
_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   0.12060   1.00000   0.03140
Na2   0.12680   0.25090   0.29960   0.67000   0.03140
Ca2   0.12680   0.25090   0.29960   0.25000   0.03140
Al   0.07750   0.42050   0.76120   1.00000   0.00310
Si   0.32460   0.40290   0.75000   1.00000   0.00310
C1   0.00000   0.00000   0.71400   0.38000   0.01800
C2   0.00000   0.00000   0.94000   0.38000   0.01800
O1   0.20510   0.40320   0.67770   1.00000   0.01050
O2   0.10850   0.55680   0.73550   1.00000   0.01050
O3   0.02090   0.35150   0.05210   1.00000   0.01050
O4   0.30560   0.35330   0.06600   1.00000   0.01050
OC1   0.07660   0.11310   0.71400   0.38000   0.01800
OC2   0.07580   0.11970   0.94000   0.38000   0.01800
Wat   0.66667   0.33333   0.69260   0.80100   0.02500