data_global
_chemical_name_mineral 'Apatite-(CaF)'
loop_
_publ_author_name
'Comodi P'
'Liu Y'
'Zanazzi P F'
'Montagnoli M'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 28 
_journal_year 2001
_journal_page_first 219
_journal_page_last 224
_publ_section_title
;
 Structural and vibrational behaviour of fluorapatite with pressure.
 Part 1: in situ single-crystal X-ray diffraction investigation
 Sample: P = 4.72 GPa
;
_database_code_amcsd 0008539
_chemical_formula_sum 'Ca5 P3 O12 F'
_cell_length_a 9.224
_cell_length_b 9.224
_cell_length_c 6.805
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 501.415
_exptl_crystal_density_diffrn      3.340
_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_U_iso_or_equiv
Ca1   0.66667   0.33333   0.00090   0.01050
Ca2  -0.01100   0.23830   0.25000   0.01000
P   0.36830   0.39760   0.25000   0.00720
O1   0.48360   0.32330   0.25000   0.01000
O2   0.46950   0.58910   0.25000   0.01400
O3   0.25650   0.34200   0.06940   0.01760
F   0.00000   0.00000   0.25000   0.03500