data_global
_amcsd_formula_title 'KHCO3'
loop_
_publ_author_name
'Allan D R'
'Marshall W G'
'Pulham C R'
_journal_name_full 'American Mineralogist'
_journal_volume 92 
_journal_year 2007
_journal_page_first 1018
_journal_page_last 1025
_publ_section_title
;
 The high-pressure crystal structure of
 potassium hydrogen carbonate (KHCO3)
 Note: Kalicinite-type structure
 Sample: P = 0.00 GPa
;
_database_code_amcsd 0004364
_chemical_formula_sum 'K D C O3'
_cell_length_a 15.195
_cell_length_b 5.6298
_cell_length_c 3.7088
_cell_angle_alpha 90
_cell_angle_beta 104.534
_cell_angle_gamma 90
_cell_volume 307.116
_exptl_crystal_density_diffrn      2.187
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K   0.16810   0.03000   0.30200
D   0.01490   0.69400   0.55000
C   0.12250   0.52000   0.86000
O1   0.19450   0.53900   0.10000
O2   0.07850   0.72200   0.72900
O3   0.08350   0.32300   0.72800