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 = 7.18 GPa
;
_database_code_amcsd 0004378
_chemical_formula_sum 'K D C O3'
_cell_length_a 6.0237
_cell_length_b 5.2476
_cell_length_c 4.1958
_cell_angle_alpha 95.292
_cell_angle_beta 100.348
_cell_angle_gamma 108.578
_cell_volume 122.074
_exptl_crystal_density_diffrn      2.751
_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   0.30600   0.13700   0.29500
D   0.08490   0.70500   0.53800
C   0.23170   0.57500   0.91100
O1   0.20800   0.78000   0.74200
O2   0.11100   0.33000   0.77800
O3   0.37600   0.63800   0.17600