data_global
_chemical_name_mineral 'Marialite'
loop_
_publ_author_name
'Antao S M'
'Hassan I'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 46 
_journal_year 2008
_journal_page_first 1577
_journal_page_last 1591
_publ_section_title
;
 Increase in Al-Si and Na-Ca disorder with temperature in scapolite Me32.9
 Note: T = 25 C (HRPXRD)
 Note: 32.9% Meionite, 67.1% Marialite
;
_database_code_amcsd 0006232
_chemical_compound_source 'Monmouth Township, Ontario, Canada'
_chemical_formula_sum '(Ca1.24 Na2.76) Si8.44 Al3.56 O28 (Cl.76 C.24)'
_cell_length_a 12.06503
_cell_length_b 12.06503
_cell_length_c 7.58360
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1103.906
_exptl_crystal_density_diffrn      2.780
_symmetry_space_group_name_H-M 'P 42/n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,1/2-x,1/2-z'
  '-y,1/2+x,1/2+z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-y,z'
  '1/2-y,x,1/2-z'
  '1/2+y,-x,1/2+z'
  '-x,-y,-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
Ca   0.61580   0.53770   0.76160   0.31000   0.03060
Na   0.61580   0.53770   0.76160   0.69000   0.03060
Si1   0.58960   0.65940   0.24720   1.00000   0.00780
Al2   0.91030   0.16530   0.04820   0.87000   0.00830
Si2   0.91030   0.16530   0.04820   0.13000   0.00830
Al3   0.66360   0.08570   0.96000   0.02000   0.01050
Si3   0.66360   0.08570   0.96000   0.98000   0.01050
O1   0.70810   0.60150   0.25070   1.00000   0.01500
Cl   0.75000   0.75000   0.75000   0.76000   0.06640
C   0.75000   0.75000   0.75000   0.24000   0.06640
O2   0.94300   0.12810   0.26390   1.00000   0.02030
O3   0.60030   0.19310   0.04190   1.00000   0.02630
O4   0.79530   0.09900   0.96670   1.00000   0.02190
O5   0.51920   0.62040   0.08200   1.00000   0.01280
O6   0.62280   0.97820   0.07430   1.00000   0.02370
O7   0.76450   0.64050   0.73870   1.00000   0.04800
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
Ca 0.02430 0.02580 0.04170 0.01630 0.00420 -0.00130
Na 0.02430 0.02580 0.04170 0.01630 0.00420 -0.00130
Si1 0.00770 0.00630 0.00950 -0.00080 0.00010 -0.00120
Al2 0.00830 0.00780 0.00870 -0.00240 -0.00170 0.00580
Si2 0.00830 0.00780 0.00870 -0.00240 -0.00170 0.00580
Al3 0.01510 0.01050 0.00590 -0.00050 0.00140 0.00310
Si3 0.01510 0.01050 0.00590 -0.00050 0.00140 0.00310
O1 0.01640 0.01640 0.01210 0.00140 0.00360 0.01530
Cl 0.07540 0.07540 0.04840 0.00000 0.00000 0.00000
C 0.07540 0.07540 0.04840 0.00000 0.00000 0.00000
O2 0.02980 0.02090 0.01010 0.00850 -0.00320 0.01840
O3 0.03440 0.01800 0.02650 -0.01720 0.00320 -0.00800
O4 0.03650 0.02080 0.00840 -0.01510 -0.00510 0.00150
O5 0.02200 0.00720 0.00910 0.00370 -0.03200 0.00030
O6 0.00220 0.03610 0.03260 -0.00390 0.00160 -0.02500