data_9001818
_publ_section_title
;Natural kalsilite, KAlSiO4, with P31c symmetry: Crystal structure and
 twinning
;
_journal_name_full               'American Mineralogist'
_journal_page_first              276
_journal_page_last               279
_journal_volume                  82
_journal_year                    1997
_chemical_formula_sum            'Al K O4 Si'
_chemical_name_mineral           Kalsilite
_space_group_IT_number           159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.157
_cell_length_b                   5.157
_cell_length_c                   8.706
_cell_volume                     200.513
_exptl_crystal_density_diffrn    2.620
_[local]_cod_chemical_formula_sum_orig 'K Al Si O4'
_cod_database_code               9001818
loop_
_symmetry_equiv_pos_as_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_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
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
