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 = 26 C
 Note: 32.9% Meionite, 67.1% Marialite
;
_database_code_amcsd 0006233
_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 12.0652
_cell_length_b 12.0652
_cell_length_c 7.5827
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1103.806
_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   0.61620   0.53830   0.75420   0.31000   0.04000
Na   0.61620   0.53830   0.75420   0.69000   0.04000
Si1   0.59050   0.66080   0.26090   1.00000   0.01910
Al2   0.90760   0.16770   0.04940   0.87000   0.01910
Si2   0.90760   0.16770   0.04940   0.13000   0.01910
Al3   0.66440   0.08610   0.96050   0.02000   0.01910
Si3   0.66440   0.08610   0.96050   0.98000   0.01910
O1   0.70900   0.60210   0.25350   1.00000   0.02800
Cl   0.75000   0.75000   0.75000   0.76000   0.09300
C   0.75000   0.75000   0.75000   0.24000   0.09300
O2   0.94500   0.12810   0.25820   1.00000   0.02800
O3   0.59490   0.18960   0.03480   1.00000   0.02800
O4   0.79920   0.10100   0.96720   1.00000   0.02800
O5   0.51210   0.61550   0.09000   1.00000   0.02800
O6   0.62810   0.97290   0.06160   1.00000   0.02800
O7   0.77020   0.64800   0.75400   1.00000   0.09300