data_global
_chemical_name_mineral 'Cancrinite'
loop_
_publ_author_name
'Grundy H D'
'Hassan I'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 20 
_journal_year 1982
_journal_page_first 239
_journal_page_last 251
_publ_section_title
;
 The crystal structure of a carbonate-rich cancrinite
 Note: Si-y coordinate changed to match reported bond lengths
;
_database_code_amcsd 0005185
_chemical_formula_sum 'Na3.01 Ca.75 Si3 Al3 O15.27 C.76 H.99'
_cell_length_a 12.590
_cell_length_b 12.590
_cell_length_c 5.117
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 702.421
_exptl_crystal_density_diffrn      2.453
_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
Na1   0.66667   0.33333   0.13390   1.00000
Na2   0.12320   0.24900   0.29590   0.67000
Ca2   0.12320   0.24900   0.29590   0.25000
Si   0.32770   0.41030   0.75000   1.00000
Al   0.07520   0.41250   0.75100   1.00000
O1   0.20270   0.40430   0.65740   1.00000
O2   0.11310   0.56350   0.72810   1.00000
O3   0.02950   0.34870   0.06100   1.00000
O4   0.31310   0.35660   0.04390   1.00000
O51   0.05720   0.11630   0.67290   0.38000
O52   0.05870   0.11940   0.91340   0.38000
O-H6   0.62460   0.32430   0.68750   0.33000
C1   0.00000   0.00000   0.67290   0.38000
C2   0.00000   0.00000   0.91340   0.38000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na1 0.03120 0.03120 0.08490 0.01560 0.00000 0.00000
Na2 0.01140 0.01790 0.02710 0.00940 -0.00180 -0.00120
Ca2 0.01140 0.01790 0.02710 0.00940 -0.00180 -0.00120
Si 0.00650 0.00780 0.00650 0.00390 0.00020 0.00030
Al 0.00720 0.00860 0.00700 0.00430 0.00000 0.00060
O1 0.01130 0.02180 0.01100 0.01130 0.00050 0.00170
O2 0.02210 0.01150 0.02680 0.01130 0.00140 0.00120
O3 0.01150 0.02200 0.00990 0.00910 0.00350 0.00450
O4 0.01590 0.02250 0.00910 0.01330 0.00130 0.00450
O51 0.01240 0.01270 0.08010 0.00550 0.00000 0.00420
O52 0.01470 0.01440 0.10040 0.00860 0.00050 -0.00830
O-H6 0.09820 0.10730 0.03320 0.07140 -0.00490 -0.00530
C1 0.02070 0.02070 0.06190 0.01030 0.00000 0.00000
C2 0.01120 0.01120 0.14110 0.00560 0.00000 0.00000