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 = 902 C
 Note: 32.9% Meionite, 67.1% Marialite
;
_database_code_amcsd 0006242
_chemical_compound_source 'Monmouth Township, Ontario, Canada'
_chemical_formula_sum '(Ca1.24 Na2.76) Si7.52 Al4.48 O28 (C.24 Cl.76)'
_cell_length_a 12.1974
_cell_length_b 12.1974
_cell_length_c 7.5795
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1127.652
_exptl_crystal_density_diffrn      2.718
_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   0.61530   0.54090   0.74770   0.31000   0.08200
Na   0.61530   0.54090   0.74770   0.69000   0.08200
Si1   0.59040   0.66460   0.25390   1.00000   0.03220
Al2   0.91110   0.16990   0.05740   0.55000   0.03220
Si2   0.91110   0.16990   0.05740   0.45000   0.03220
Al3   0.67000   0.08590   0.96260   0.57000   0.03220
Si3   0.67000   0.08590   0.96260   0.43000   0.03220
O1   0.70560   0.60050   0.24790   1.00000   0.04600
O2   0.95250   0.13400   0.26220   1.00000   0.04600
O3   0.59690   0.19450   0.02850   1.00000   0.04600
O4   0.80590   0.11520   0.97720   1.00000   0.04600
O5   0.50550   0.62210   0.10800   1.00000   0.04600
O6   0.63810   0.96370   0.06380   1.00000   0.04600
O7   0.77580   0.65390   0.83050   1.00000   0.16200
C   0.75000   0.75000   0.75000   0.24000   0.16200
Cl   0.75000   0.75000   0.75000   0.76000   0.16200