data_global
_chemical_name_mineral 'Kettnerite'
loop_
_publ_author_name
'Hybler J'
'Dusek M'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 19 
_journal_year 2007
_journal_page_first 411
_journal_page_last 418
_publ_section_title
;
 Revision of the crystal structure of kettnerite CaBi[OFCO3]
;
_database_code_amcsd 0007224
_chemical_compound_source 'Krupka, Czech Republic'
_chemical_formula_sum 'Ca Bi F C O4'
_cell_length_a 5.3641
_cell_length_b 5.3641
_cell_length_c 13.5771
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 390.662
_exptl_crystal_density_diffrn      5.850
_symmetry_space_group_name_H-M 'P b a a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,y,-z'
  '1/2-x,-y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,1/2+y,z'
  'x,1/2-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca   0.25000   0.00000   0.40020   0.00800
Bi   0.25000   0.00000   0.09429   0.01170
F   0.01900   0.25000   0.50000   0.00500
C   0.25000   0.50000   0.25550   0.01600
O1   0.00300   0.25000   0.00000   0.00500
O2   0.25000   0.50000   0.16090   0.02100
O3   0.38300   0.34400   0.29900   0.00900
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.01000 0.00300 0.00900 0.00100 0.00000 0.00000
Bi 0.01270 0.01240 0.01010 0.00080 0.00000 0.00000