data_global
_chemical_name_mineral 'Leucite'
loop_
_publ_author_name
'Mazzi F'
'Galli E'
'Gottardi G'
_journal_name_full 'American Mineralogist'
_journal_volume 61
_journal_year 1976
_journal_page_first 108
_journal_page_last 115
_publ_section_title
;
 The crystal structure of tetragonal leucite
;
_database_code_amcsd 496
_chemical_formula_sum 'K (Al.96 Si2.04) O6'
_cell_length_a 13.09
_cell_length_b 13.09
_cell_length_c 13.75
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 2356.036
_exptl_crystal_density_diffrn  2.462
_symmetry_space_group_name_H-M 'I 41/a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '3/4+y,1/4-x,1/4-z'
  '1/4+y,3/4-x,3/4-z'
  '3/4-y,1/4+x,1/4+z'
  '1/4-y,3/4+x,3/4+z'
  '1/2+x,y,1/2-z'
  '+x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,1/2-y,+z'
  '3/4-y,3/4+x,3/4-z'
  '1/4-y,1/4+x,1/4-z'
  '3/4+y,3/4-x,3/4+z'
  '1/4+y,1/4-x,1/4+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
K   0.366  0.3645  0.1147  1.0
Al1   0.0579  0.3964  0.1666  0.32
Al2   0.1676  0.6115  0.1283  0.32
Al3   0.3924  0.6418  0.086  0.32
Si1   0.0579  0.3964  0.1666  0.68
Si2   0.1676  0.6115  0.1283  0.68
Si3   0.3924  0.6418  0.086  0.68
O1   0.1318  0.3131  0.11  1.0
O2   0.0921  0.5107  0.1303  1.0
O3   0.1453  0.6798  0.2275  1.0
O4   0.1333  0.6841  0.0354  1.0
O5   0.29  0.5772  0.1205  1.0
O6   0.4826  0.6174  0.1667  1.0
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K   0.03385  0.03993  0.0862  -0.00521  0.0  -0.01368
Al1   0.01302  0.00868  0.01245  -0.00087  -0.00091  -0.00182
Al2   0.01042  0.01215  0.01054  -0.00174  -0.00091  0.00274
Al3   0.01128  0.01389  0.01149  0.00087  0.0  -0.00182
Si1   0.01302  0.00868  0.01245  -0.00087  -0.00091  -0.00182
Si2   0.01042  0.01215  0.01054  -0.00174  -0.00091  0.00274
Si3   0.01128  0.01389  0.01149  0.00087  0.0  -0.00182
O1   0.03646  0.0217  0.03161  0.0  0.00547  -0.00638
O2   0.03385  0.02083  0.03448  -0.01042  0.00091  0.00182
O3   0.02865  0.02604  0.01532  -0.00521  0.0  -0.00091
O4   0.02517  0.02865  0.01724  0.01302  0.00456  0.00638
O5   0.01997  0.0217  0.03352  0.00608  -0.00456  0.00182
O6   0.02344  0.02257  0.0249  -0.00608  0.0  0.00456