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 = 207 C
;
_database_code_amcsd 0004167
_chemical_compound_source 'Dungannon Township, Bancroft, Ontario, Canada'
_chemical_formula_sum 'Na3.01 Ca.75 Al3 Si3 C.76 O15.062 H1.564'
_cell_length_a 12.6111
_cell_length_b 12.6111
_cell_length_c 5.1369
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 707.518
_exptl_crystal_density_diffrn      2.423
_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   0.12880   1.00000   0.03960
Na2   0.12470   0.25080   0.30080   0.67000   0.03960
Ca2   0.12470   0.25080   0.30080   0.25000   0.03960
Al   0.07690   0.42000   0.76220   1.00000   0.00420
Si   0.32480   0.40220   0.75000   1.00000   0.00420
C1   0.00000   0.00000   0.72500   0.38000   0.02600
C2   0.00000   0.00000   0.93900   0.38000   0.02600
O1   0.20700   0.40490   0.68040   1.00000   0.01590
O2   0.10730   0.55680   0.73770   1.00000   0.01590
O3   0.01890   0.34830   0.04990   1.00000   0.01590
O4   0.30850   0.35470   0.06420   1.00000   0.01590
OC1   0.07560   0.11250   0.72500   0.38000   0.02600
OC2   0.08270   0.12220   0.93900   0.38000   0.02600
Wat   0.66667   0.33333   0.70590   0.78200   0.02500