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)
 Sample: P = 8.30 GPa
;
_database_code_amcsd 0004380
_chemical_formula_sum 'K D C O3'
_cell_length_a 5.9577
_cell_length_b 5.2189
_cell_length_c 4.1792
_cell_angle_alpha 95.306
_cell_angle_beta 100.155
_cell_angle_gamma 108.412
_cell_volume 119.822
_exptl_crystal_density_diffrn      2.803
_symmetry_space_group_name_H-M 'P -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K   0.29900   0.13300   0.28900
D   0.08600   0.70700   0.53300
C   0.23150   0.57330   0.91200
O1   0.20400   0.77500   0.74900
O2   0.10930   0.33000   0.77300
O3   0.37380   0.63850   0.17500