data_global
_chemical_name_mineral 'Kalsilite'
loop_
_publ_author_name
'Perrotta A J'
'Smith J V'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 35 
_journal_year 1965
_journal_page_first 588
_journal_page_last 595
_publ_section_title
;
 The crystal structure of kalsilite, KAlSiO4
 Sample: Refinement with O2 on triad axis
;
_database_code_amcsd 0014442
_chemical_compound_source 'Mt. Nyiragongo, Congo'
_chemical_formula_sum 'K Al Si O4'
_cell_length_a 5.161
_cell_length_b 5.161
_cell_length_c 8.693
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 200.525
_exptl_crystal_density_diffrn      2.619
_symmetry_space_group_name_H-M 'P 63'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x-y,x,1/2+z'
  '-y,x-y,z'
  '-x,-y,1/2+z'
  '-x+y,-x,z'
  'y,-x+y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K   0.00000   0.00000   0.24350   0.01494
Al   0.33333   0.66667   0.04860   0.00659
Si   0.33333   0.66667   0.43000   0.00469
O1   0.38310   0.98640   0.48950   0.01229
O2   0.33333   0.66667   0.25000   0.04534
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 0.01498 0.01498 0.01302 0.00749 0.00000 0.00000
Al 0.00638 0.00638 -0.00191 0.00324 0.00000 0.00000
Si 0.00445 0.00445 0.00689 0.00223 0.00000 0.00000
O1 0.00749 0.00850 0.03637 0.00395 -0.00394 -0.00315
O2 0.05789 0.05789 -0.00191 0.02894 0.00000 0.00000