data_global
_chemical_name_mineral 'Leucite'
loop_
_publ_author_name
'Palmer D C'
'Dove M T'
'Ibberson R M'
'Powell B M'
_journal_name_full 'American Mineralogist'
_journal_volume 82
_journal_year 1997
_journal_page_first 16
_journal_page_last 29
_publ_section_title
;
 Structural behavior, crystal chemistry and phase transitions in substituted
 leucites: High-resolution neutron powder diffraction studies
 Sample: Expt. no. 2830, T = 298 K, RbAlSi2O6
;
_database_code_amcsd 1852
_chemical_formula_sum 'Rb (Si2 Al) O6'
_cell_length_a 13.2918
_cell_length_b 13.2918
_cell_length_c 13.74118
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 2427.681
_exptl_crystal_density_diffrn  2.896
_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
Rb   0.3654  0.3636  0.1221  1.0
Si1   0.0643  0.3926  0.1656  0.66667
Si2   0.1684  0.606  0.1283  0.66667
Si3   0.3911  0.6447  0.0864  0.66667
Al1   0.0643  0.3926  0.1656  0.33333
Al2   0.1684  0.606  0.1283  0.33333
Al3   0.3911  0.6447  0.0864  0.33333
O1   0.1324  0.3054  0.1099  1.0
O2   0.1039  0.5015  0.1265  1.0
O3   0.1398  0.6729  0.226  1.0
O4   0.1317  0.6761  0.0338  1.0
O5   0.2899  0.5808  0.1237  1.0
O6   0.4822  0.6174  0.1638  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
Rb   0.0437  0.03344  0.06244  -0.00278  -0.00342  -0.00392
Si1   0.03964  0.02673  0.04648  0.00595  0.00684  -0.00684
Si2   0.04242  0.02469  0.04091  -0.01114  0.00102  0.00254
Si3   0.03356  0.02255  0.02292  -0.00278  0.0057  0.00063
Al1   0.03964  0.02673  0.04648  0.00595  0.00684  -0.00684
Al2   0.04242  0.02469  0.04091  -0.01114  0.00102  0.00254
Al3   0.03356  0.02255  0.02292  -0.00278  0.0057  0.00063
O1   0.03344  0.03381  0.02381  0.00671  -0.00063  0.0038
O2   0.02255  0.02558  0.03875  0.00064  0.00481  0.00266
O3   0.02065  0.03128  0.02685  0.00025  -0.00228  0.00621
O4   0.01482  0.01178  0.02495  -0.00494  0.00013  -0.00329
O5   0.00519  0.00646  0.01025  -0.00253  0.00507  0.00304
O6   0.00836  0.00962  0.00785  0.00114  0.00013  -0.00937