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 off triad axis
;
_database_code_amcsd 0014443
_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_occupancy
_atom_site_U_iso_or_equiv
K   0.00000   0.00000   0.24110   1.00000   0.01494
Al   0.33333   0.66667   0.04610   1.00000   0.00646
Si   0.33333   0.66667   0.42810   1.00000   0.00443
O1   0.38310   0.98750   0.48580   1.00000   0.01279
O2   0.33390   0.71550   0.25000   0.33333   0.01191