data_global
_chemical_name_mineral 'Apatite-(CaF)'
loop_
_publ_author_name
'Hughes J M'
'Ertl A'
'Bernhardt H J'
'Rossman G R'
'Rakovan J F'
_journal_name_full 'American Mineralogist'
_journal_volume 89 
_journal_year 2004
_journal_page_first 629
_journal_page_last 632
_publ_section_title
;
 Mn-rich fluorapatite from Autria: Crystal structure, chemical analysis, and
 spectroscopic investigations
;
_database_code_amcsd 0003528
_chemical_formula_sum '(Ca4.32 Mn.68) P3 O12 F'
_cell_length_a 9.3429
_cell_length_b 9.3429
_cell_length_c 6.8110
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 514.879
_exptl_crystal_density_diffrn      3.318
_symmetry_space_group_name_H-M 'P 63/m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x-y,x,-z'
  '-x+y,-x,z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+z'
  '-x,-y,-z'
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   0.33333   0.66667  -0.00256   0.72000   0.01310
Mn1   0.33333   0.66667  -0.00256   0.28000   0.01310
Ca2   0.75861   0.75194   0.25000   0.96000   0.01240
Mn2   0.75861   0.75194   0.25000   0.04000   0.01240
P   0.60081   0.97137   0.25000   1.00000   0.00950
O1   0.66900   0.15855   0.25000   1.00000   0.01590
O2   0.41110   0.87670   0.25000   1.00000   0.02880
O3   0.65910   0.91763   0.07010   1.00000   0.02740
F   0.00000   0.00000   0.25000   1.00000   0.03050
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
Ca1 0.01370 0.01370 0.01180 0.00683 0.00000 0.00000
Mn1 0.01370 0.01370 0.01180 0.00683 0.00000 0.00000
Ca2 0.01390 0.01240 0.01150 0.00690 0.00000 0.00000
Mn2 0.01390 0.01240 0.01150 0.00690 0.00000 0.00000
P 0.00910 0.00790 0.01170 0.00430 0.00000 0.00000
O1 0.02020 0.00860 0.01900 0.00740 0.00000 0.00000
O2 0.00960 0.01380 0.06200 0.00480 0.00000 0.00000
O3 0.05370 0.02460 0.01560 0.02840 0.01420 0.00660
F 0.01760 0.01760 0.05600 0.00880 0.00000 0.00000