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 = 603 C
 Note: 32.9% Meionite, 67.1% Marialite
;
_database_code_amcsd 0006239
_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 12.1510
_cell_length_b 12.1510
_cell_length_c 7.5800
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1119.163
_exptl_crystal_density_diffrn      2.742
_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   0.61770   0.54170   0.75490   0.31000   0.07000
Na   0.61770   0.54170   0.75490   0.69000   0.07000
Si1   0.58800   0.66230   0.24470   1.00000   0.02470
Al2   0.91010   0.16780   0.05490   0.87000   0.02470
Si2   0.91010   0.16780   0.05490   0.13000   0.02470
Al3   0.66850   0.08740   0.96200   0.02000   0.02470
Si3   0.66850   0.08740   0.96200   0.98000   0.02470
O1   0.70910   0.60680   0.24290   1.00000   0.03700
O2   0.94430   0.13430   0.27250   1.00000   0.03700
O3   0.59270   0.18760   0.02880   1.00000   0.03700
O4   0.79690   0.10700   0.97250   1.00000   0.03700
O5   0.51460   0.61960   0.08060   1.00000   0.03700
O6   0.63410   0.97510   0.07700   1.00000   0.03700
O7   0.82940   0.67260   0.74900   1.00000   0.11700
C   0.75000   0.75000   0.75000   0.24000   0.11700
Cl   0.75000   0.75000   0.75000   0.76000   0.11700