data_global
_chemical_name_mineral 'Niter'
loop_
_publ_author_name
'Adiwidjaja G'
'Pohl D'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 59 
_journal_year 2003
_journal_page_first i139
_journal_page_last i140
_publ_section_title
;
 Superstructure of a-phase potassium nitrate
;
_database_code_amcsd 0010326
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'K N O3'
_cell_length_a 10.825
_cell_length_b 18.351
_cell_length_c 6.435
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1278.310
_exptl_crystal_density_diffrn      2.101
_symmetry_space_group_name_H-M 'C m c 21'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,z'
  '1/2-x,1/2+y,z'
  '-x,-y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1   0.00000   0.41703   0.26040
K2   0.50000   0.41679   0.26140
K3   0.24980   0.16670   0.25104
N1   0.00000   0.24830   0.42150
N2   0.50000   0.24690   0.42080
N3   0.24970   0.49790   0.09110
O1   0.00000   0.18070   0.41400
O2   0.50000   0.17880   0.41380
O3   0.09990   0.28300   0.42060
O4   0.39870   0.28090   0.42480
O5   0.15060   0.53130   0.09840
O6   0.34790   0.53210   0.08960
O7   0.24780   0.42960   0.09370
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
K1 0.02740 0.02760 0.03810 0.00000 0.00000 -0.00110
K2 0.02860 0.02780 0.03520 0.00000 0.00000 -0.00090
K3 0.02620 0.02800 0.03660 0.00000 0.00040 0.00080
N1 0.02100 0.03000 0.02800 0.00000 0.00000 0.00000
N2 0.03800 0.03600 0.01900 0.00000 0.00000 -0.00200
N3 0.02600 0.03100 0.02400 0.00700 -0.00300 -0.00100
O1 0.03800 0.03100 0.05900 0.00000 0.00000 0.00100
O2 0.04500 0.02500 0.04400 0.00000 0.00000 0.00200
O3 0.03100 0.04700 0.04200 -0.00700 -0.00400 -0.00500
O4 0.02600 0.04500 0.05900 0.00900 0.00300 -0.01000
O5 0.02900 0.03600 0.05700 0.00200 -0.00400 -0.00100
O6 0.02800 0.03700 0.06600 -0.00700 0.00600 0.00200
O7 0.04500 0.03200 0.05200 -0.00300 0.00000 -0.01100