data_global
_chemical_name_mineral 'Kalsilite'
loop_
_publ_author_name
'Kawahara A'
'Andou Y'
'Marumo F'
'Okuno M'
_journal_name_full 'Mineralogical Journal'
_journal_volume 13 
_journal_year 1987
_journal_page_first 260
_journal_page_last 270
_publ_section_title
;
 The crystal structure of high temperature form of kalsilite (KAlSiO4) at 950 C
 Note: B(1,2)'s corrected to obey symmetry restrictions
 Note: Synthetic sample
 Note: x(O1) adjusted to match reported bond lengths
;
_database_code_amcsd 0014429
_chemical_formula_sum 'K Al Si O4'
_cell_length_a 5.30
_cell_length_b 5.30
_cell_length_c 8.65
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 210.426
_exptl_crystal_density_diffrn      2.496
_symmetry_space_group_name_H-M 'P 63 m c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  'x-y,x,1/2+z'
  '-y,-x,z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  '-x,-y,1/2+z'
  'x,x-y,z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  'y,-x+y,1/2+z'
  '-x+y,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
K   0.00000   0.00000   0.25000   1.00000   0.11779
Al   0.33333   0.66667   0.05800   1.00000   0.03166
Si   0.33333   0.66667   0.43900   1.00000   0.07092
O1   0.50600   0.01200   0.98400   1.00000   0.08486
O2   0.40700   0.74100   0.25000   0.16667   0.04306
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 0.10993 0.10993 0.12130 0.05497 0.00000 0.00000
Al 0.03522 0.03522 0.02653 0.01761 0.00000 0.00000
Si 0.06937 0.06937 0.07581 0.03469 0.00000 0.00000
O1 0.07898 0.06617 0.10993 0.04589 -0.01408 0.00402