data_global
_chemical_name_mineral 'Brenkite'
loop_
_publ_author_name
'Leufer U'
'Tillmanns E'
_journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_volume 27 
_journal_year 1980
_journal_page_first 261
_journal_page_last 266
_publ_section_title
;
 Die kristallstruktur von brenkit, Ca2F2CO3
;
_database_code_amcsd 0015679
_chemical_formula_sum 'Ca2 C O3 F2'
_cell_length_a 7.650
_cell_length_b 7.550
_cell_length_c 6.548
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 378.196
_exptl_crystal_density_diffrn      3.129
_symmetry_space_group_name_H-M 'P b c n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca   0.32447   0.16198   0.46489
C   0.00000   0.02830   0.25000
O1   0.00000   0.20020   0.25000
O2   0.36750   0.44510   0.32050
F   0.37980   0.12050   0.10100
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 0.00874 0.00671 0.01077 -0.00013 -0.00051 -0.00013
C 0.01152 0.00811 0.00849 0.00000 -0.00114 0.00000
O1 0.02482 0.00722 0.01646 0.00000 0.00722 0.00000
O2 0.01254 0.01241 0.02330 0.00203 0.00836 0.00519
F 0.01102 0.01431 0.01330 -0.00089 -0.00101 -0.00253