data_global
_chemical_name_mineral 'Apatite-(CaF)'
loop_
_publ_author_name
'McCubbin F M'
'Mason H E'
'Park H'
'Phillips B L'
'Parise J B'
'Nekvasil H'
'Lindsley D H'
_journal_name_full 'American Mineralogist'
_journal_volume 93 
_journal_year 2008
_journal_page_first 210
_journal_page_last 216
_publ_section_title
;
 Synthesis and characterization of low-OH- fluor-chlorapatite: a single-crystal
 XRD and NMR spectroscopic study
;
_database_code_amcsd 0004515
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca5 Cl.4 P3 F.5 O12.1 H.1'
_cell_length_a 9.441
_cell_length_b 9.441
_cell_length_c 6.835
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 527.600
_exptl_crystal_density_diffrn      3.215
_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   0.66667   0.33333   0.00159   1.00000   0.00377
Ca2  -0.00483   0.24902   0.25000   1.00000   0.00676
Cl   0.00000   0.00000   0.12600   0.20000   0.02900
P   0.36958   0.40062   0.25000   1.00000   0.00156
F   0.00000   0.00000   0.25000   0.50000   0.01900
O1   0.48600   0.33130   0.25000   1.00000   0.00440
O2   0.46540   0.58890   0.25000   1.00000   0.00760
O3   0.25930   0.34550   0.06950   1.00000   0.01120
O-H4   0.00000   0.00000   0.41000   0.05000   0.26000
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 0.00530 0.00530 0.00080 0.00263 0.00000 0.00000
Ca2 0.00250 0.01200 0.00210 0.00090 0.00000 0.00000
Cl 0.00220 0.00220 0.08100 0.00110 0.00000 0.00000
P 0.00240 0.00240 0.00080 0.00190 0.00000 0.00000
F 0.00700 0.00700 0.04200 0.00350 0.00000 0.00000
O1 0.00330 0.00680 0.00560 0.00440 0.00000 0.00000
O2 0.00690 0.00260 0.01320 0.00230 0.00000 0.00000
O3 0.00950 0.02290 0.00740 0.01280 -0.00590 -0.00930