data_global
_chemical_name_mineral 'Kalsilite'
loop_
_publ_author_name
'Cellai D'
'Bonazzi P'
'Carpenter M A'
_journal_name_full 'American Mineralogist'
_journal_volume 82 
_journal_year 1997
_journal_page_first 276
_journal_page_last 279
_publ_section_title
;
 Natural kalsilite, KAlSiO4, with P31c symmetry: Crystal structure and twinning
;
_database_code_amcsd 0001874
_chemical_formula_sum 'K Al Si O4'
_cell_length_a 5.157
_cell_length_b 5.157
_cell_length_c 8.706
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 200.513
_exptl_crystal_density_diffrn      2.620
_symmetry_space_group_name_H-M 'P 3 1 c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x-y,-y,1/2+z'
  '-y,x-y,z'
  'y,x,1/2+z'
  '-x+y,-x,z'
  '-x,-x+y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K   0.00000   0.00000   0.25000
Al1   0.33333   0.66667   0.05940
Si2   0.33333   0.66667   0.44160
O1   0.61600   0.01100   0.00000
O2   0.33333   0.66667   0.26000
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 0.01540 0.01540 0.01870 0.00770 0.00000 0.00000
Al1 0.00130 0.00130 0.01120 0.00065 0.00000 0.00000
Si2 0.01040 0.01040 0.00580 0.00520 0.00000 0.00000
O1 0.00900 0.00900 0.03100 0.00300 0.00600 0.00400
O2 0.03600 0.03600 0.00400 0.01800 0.00000 0.00000