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 = 105 C
 Note: 32.9% Meionite, 67.1% Marialite
;
_database_code_amcsd 0006234
_chemical_compound_source 'Monmouth Township, Ontario, Canada'
_chemical_formula_sum '(Ca1.24 Na2.76) Si8.44 Al3.56 O28 (C.24 Cl.76)'
_cell_length_a 12.0749
_cell_length_b 12.0749
_cell_length_c 7.5814
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1105.392
_exptl_crystal_density_diffrn      2.776
_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   0.61630   0.53850   0.75690   0.31000   0.04200
Na   0.61630   0.53850   0.75690   0.69000   0.04200
Si1   0.58980   0.66120   0.25450   1.00000   0.01800
Al2   0.90930   0.16750   0.05060   0.87000   0.01800
Si2   0.90930   0.16750   0.05060   0.13000   0.01800
Al3   0.66570   0.08740   0.96220   0.02000   0.01800
Si3   0.66570   0.08740   0.96220   0.98000   0.01800
O1   0.70930   0.60290   0.25330   1.00000   0.02700
O2   0.94480   0.12930   0.27020   1.00000   0.02700
O3   0.59350   0.18700   0.03600   1.00000   0.02700
O4   0.79730   0.10330   0.96890   1.00000   0.02700
O5   0.51620   0.61620   0.08770   1.00000   0.02700
O6   0.62910   0.97560   0.06390   1.00000   0.02700
O7   0.78990   0.65070   0.74800   1.00000   0.09000
C   0.75000   0.75000   0.75000   0.24000   0.09000
Cl   0.75000   0.75000   0.75000   0.76000   0.09000