data_global
_chemical_name_mineral 'Marialite'
loop_
_publ_author_name
'Papike J J'
'Zoltai T'
_journal_name_full 'American Mineralogist'
_journal_volume 50
_journal_year 1965
_journal_page_first 641
_journal_page_last 655
_publ_section_title
;
 The crystal structure of a marialite scapolite
;
_database_code_amcsd 134
_chemical_formula_sum '(Na3.16 Ca.76 K.08) Si8.4 Al3.68 O24 Cl.95'
_cell_length_a 12.06
_cell_length_b 12.06
_cell_length_c 7.572
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 1101.299
_exptl_crystal_density_diffrn  2.591
_symmetry_space_group_name_H-M 'I 4/m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  '-y,x,z'
  '1/2-y,1/2+x,1/2+z'
  'x,y,-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  'y,-x,z'
  '1/2+y,1/2-x,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-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
Na   0.134  0.2113  0.0  0.79  0.03356
Ca   0.134  0.2113  0.0  0.19  0.03356
K   0.134  0.2113  0.0  0.02  0.03356
Si1   0.3388  0.4104  0.0  1.0  0.01039
Si2   0.3374  0.0851  0.206  0.55  0.00963
Al2   0.3374  0.0851  0.206  0.46  0.00963
O1   0.4587  0.3483  0.0  1.0  0.02026
O2   0.3066  0.1206  0.0  1.0  0.0271
O3   0.0517  0.35  0.2148  1.0  0.01963
O4   0.2293  0.1289  0.3281  1.0  0.01735
Cl   0.0  0.0  0.0  0.95  2.0