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 = 952 C
;
_database_code_amcsd 0004178
_chemical_compound_source 'Dungannon Township, Bancroft, Ontario, Canada'
_chemical_formula_sum 'Na3.01 Ca.75 Al3 Si3 C.732 O14.196'
_cell_length_a 12.7187
_cell_length_b 12.7187
_cell_length_c 5.2150
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 730.584
_exptl_crystal_density_diffrn      2.275
_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   0.11700   1.00000   0.10800
Na2   0.13010   0.25450   0.28550   0.67000   0.10800
Ca2   0.13010   0.25450   0.28550   0.25000   0.10800
Al   0.07270   0.41090   0.75200   1.00000   0.02220
Si   0.33130   0.41210   0.75000   1.00000   0.02220
C1   0.00000   0.00000   0.77000   0.36600   0.10900
C2   0.00000   0.00000   0.97300   0.36600   0.10900
O1   0.20870   0.41090   0.68000   1.00000   0.02470
O2   0.10200   0.56030   0.74700   1.00000   0.02470
O3  -0.00400   0.32800   0.00300   1.00000   0.02470
O4   0.31770   0.35610   0.05100   1.00000   0.02470
OC1   0.04410   0.12450   0.77000   0.36600   0.10900
OC2   0.03900   0.12190   0.97300   0.36600   0.10900