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 = 7.61 GPa
;
_database_code_amcsd 0004379
_chemical_formula_sum 'K D C O3'
_cell_length_a 5.9935
_cell_length_b 5.2346
_cell_length_c 4.1889
_cell_angle_alpha 95.298
_cell_angle_beta 100.273
_cell_angle_gamma 108.498
_cell_volume 121.061
_exptl_crystal_density_diffrn      2.774
_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   0.30100   0.13200   0.29400
D   0.08600   0.70900   0.53300
C   0.23320   0.57000   0.90900
O1   0.20400   0.77400   0.74700
O2   0.11300   0.33000   0.76800
O3   0.37600   0.63500   0.18000