data_global
_chemical_name_mineral 'Fluormayenite'
loop_
_publ_author_name
'Costa U'
'Ballirano P'
_journal_name_full 'Powder Diffraction'
_journal_volume 15 
_journal_year 2000
_journal_page_first 56
_journal_page_last 61
_publ_section_title
;
 Improved powder X-ray data for the cement phase Ca12Al14O32F2 (C11A7f)
;
_database_code_amcsd 0019955
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca6 Al7 O16 F.87'
_cell_length_a 11.96269
_cell_length_b 11.96269
_cell_length_c 11.96269
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1711.932
_exptl_crystal_density_diffrn      2.723
_symmetry_space_group_name_H-M 'I -4 3 d'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-z,x,-y'
  '-z,1/2+x,1/2-y'
  '1/2-y,z,-x'
  '-y,1/2+z,1/2-x'
  '1/2-x,y,-z'
  '-x,1/2+y,1/2-z'
  '1/4+x,3/4-z,1/4-y'
  '3/4+x,1/4-z,3/4-y'
  '1/4+z,3/4-y,1/4-x'
  '3/4+z,1/4-y,3/4-x'
  '1/4+y,3/4-x,1/4-z'
  '3/4+y,1/4-x,3/4-z'
  '1/4+x,1/4+z,1/4+y'
  '3/4+x,3/4+z,3/4+y'
  '1/4+z,1/4+y,1/4+x'
  '3/4+z,3/4+y,3/4+x'
  '1/4+y,1/4+x,1/4+z'
  '3/4+y,3/4+x,3/4+z'
  '-z,1/2-x,y'
  '1/2-z,-x,1/2+y'
  '-y,1/2-z,x'
  '1/2-y,-z,1/2+x'
  '-x,1/2-y,z'
  '1/2-x,-y,1/2+z'
  '1/2+z,1/2-x,-y'
  '+z,-x,1/2-y'
  '1/2+y,1/2-z,-x'
  '+y,-z,1/2-x'
  '1/2+x,1/2-y,-z'
  '+x,-y,1/2-z'
  '3/4-x,3/4+z,1/4-y'
  '1/4-x,1/4+z,3/4-y'
  '3/4-z,3/4+y,1/4-x'
  '1/4-z,1/4+y,3/4-x'
  '3/4-y,3/4+x,1/4-z'
  '1/4-y,1/4+x,3/4-z'
  '3/4-x,1/4-z,1/4+y'
  '1/4-x,3/4-z,3/4+y'
  '3/4-z,1/4-y,1/4+x'
  '1/4-z,3/4-y,3/4+x'
  '3/4-y,1/4-x,1/4+z'
  '1/4-y,3/4-x,3/4+z'
  'z,x,y'
  '1/2+z,1/2+x,1/2+y'
  'y,z,x'
  '1/2+y,1/2+z,1/2+x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca1   0.11020   0.00000   0.25000   0.68900   0.00660
Ca2   0.06540   0.00000   0.25000   0.31100   0.00660
Al1   0.23096   0.23096   0.23096   1.00000 ?
Al2   0.37500   0.00000   0.25000   1.00000 ?
O1   0.19310   0.28600   0.10000   1.00000 ?
O2   0.31480   0.31480   0.31480   1.00000 ?
F   0.87500   0.00000   0.25000   0.29000   0.03000
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
Al1 0.00690 0.00690 0.00690 -0.00110 -0.00110 -0.00110
Al2 0.00600 0.01000 0.01000 0.00000 0.00000 0.00000
O1 0.01670 0.00700 0.00300 -0.00500 0.00000 0.00600
O2 0.01100 0.01100 0.01100 0.00200 0.00200 0.00200