data_9004534
_chemical_name '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
;
_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
_symmetry_space_group_name_H-M 'P m m n'
loop_
_symmetry_equiv_pos_as_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