data_global
_chemical_name_mineral 'Kettnerite'
loop_
_publ_author_name
'Grice J D'
'Cooper M A'
'Hawthorne F C'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 37 
_journal_year 1999
_journal_page_first 923
_journal_page_last 927
_publ_section_title
;
 Crystal-structure determination of twinned kettnerite
;
_database_code_amcsd 0005626
_chemical_formula_sum 'Ca Bi C O4 F'
_cell_length_a 3.7976
_cell_length_b 3.7976
_cell_length_c 13.569
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 195.689
_exptl_crystal_density_diffrn      5.839
_symmetry_space_group_name_H-M 'P m m n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+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,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca   0.25000   0.25000   0.40000
Bi   0.25000   0.25000   0.09435
C   0.75000   0.75000   0.25580
O1   0.75000   0.25000   0.00000
O2   0.75000   0.75000   0.15760
O3   0.54600   0.25000  -0.29910
F   0.75000   0.25000   0.50000
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 0.00740 0.00740 0.00960 0.00000 0.00000 0.00000
Bi 0.01180 0.01180 0.00940 0.00000 0.00000 0.00000
C 0.01350 0.01350 0.00340 0.00000 0.00000 0.00000
O1 0.00710 0.00710 0.00910 0.00000 0.00000 0.00000
O2 0.03120 0.03120 0.00780 0.00000 0.00000 0.00000
O3 0.01480 0.01170 0.01980 0.00000 0.00470 0.00000
F 0.01250 0.01250 0.01140 0.00000 0.00000 0.00000