data_global
_chemical_name_mineral 'Kalicinite'
loop_
_publ_author_name
'Kagi H'
'Nagai T'
'Loveday J S'
'Wada C'
'Parise J B'
_journal_name_full 'American Mineralogist'
_journal_volume 88 
_journal_year 2003
_journal_page_first 1446
_journal_page_last 1451
_publ_section_title
;
 Pressure-induced phase transformation of kalicinite (KHCO3) at 2.8 GPa
 and local structural changes around hydrogen atoms
 Sample: at P = 1.8 GPa
;
_database_code_amcsd 0003174
_chemical_formula_sum 'K C D O3'
_cell_length_a 14.746
_cell_length_b 5.555
_cell_length_c 3.6452
_cell_angle_alpha 90
_cell_angle_beta 102.87
_cell_angle_gamma 90
_cell_volume 291.092
_exptl_crystal_density_diffrn      2.307
_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
K1   0.16300  -0.01700   0.29600
C1   0.12100   0.47800  -0.12500
D1   0.01600   0.69100  -0.41200
O1   0.18900   0.52300   0.12000
O2   0.08000   0.68400  -0.25300
O3   0.08500   0.27000  -0.30100