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 = 5.38 GPa
;
_database_code_amcsd 0004375
_chemical_formula_sum 'K D C O3'
_cell_length_a 6.1393
_cell_length_b 5.2958
_cell_length_c 4.2228
_cell_angle_alpha 95.297
_cell_angle_beta 100.665
_cell_angle_gamma 108.892
_cell_volume 125.931
_exptl_crystal_density_diffrn      2.667
_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   0.30000   0.13000   0.28800
D   0.08870   0.70710   0.54100
C   0.22720   0.57200   0.91100
O1   0.20630   0.77300   0.74700
O2   0.10970   0.33300   0.77600
O3   0.37570   0.64300   0.17900