data_global
_chemical_name_mineral 'Fluorapatite'
loop_
_publ_author_name
'Baikie T'
'Schreyer M K'
'Wong C L'
'Pramana S S'
'Klooster W T'
'Ferraris C'
'McIntyre G J'
'White T J'
_journal_name_full 'American Mineralogist'
_journal_volume 97 
_journal_year 2012
_journal_page_first 1574
_journal_page_last 1581
_publ_section_title
;
 A multi-domain gem-grade Brazilian apatite
 Note: single-crystal X-ray at T = 100 K
;
_database_code_amcsd 0019532
_chemical_compound_source 'Ipira, Bahia Province, Brazil'
_chemical_formula_sum 'Ca4.974 Na.026 (P2.844 Si.09 S.066) O12.18 F.76 Cl.06 H.18'
_cell_length_a 9.3687
_cell_length_b 9.3687
_cell_length_c 6.8739
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 522.507
_exptl_crystal_density_diffrn      3.205
_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
CaAF   0.33333   0.66667   0.00111   0.98700   0.00776
NaAF   0.33333   0.66667   0.00111   0.01300   0.00776
CaAT   0.24293  -0.00716   0.25000   1.00000   0.00724
PB   0.39852   0.36890   0.25000   0.94800   0.00570
SiB   0.39852   0.36890   0.25000   0.03000   0.00570
SB   0.39852   0.36890   0.25000   0.02200   0.00570
O1   0.32624   0.48413   0.25000   1.00000   0.00810
O2   0.58796   0.46605   0.25000   1.00000   0.01090
O3   0.34215   0.25650   0.07012   1.00000   0.01290
F4   0.00000   0.00000   0.25000   0.76000   0.01010
Cl4   0.00000   0.00000   0.25000   0.06000   0.01010
O-H4   0.00000   0.00000   0.30500   0.09000   0.01010
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
CaAF 0.00910 0.00910 0.00510 0.00454 0.00000 0.00000
NaAF 0.00910 0.00910 0.00510 0.00454 0.00000 0.00000
CaAT 0.00800 0.00660 0.00700 0.00355 0.00000 0.00000
PB 0.00660 0.00580 0.00560 0.00381 0.00000 0.00000
SiB 0.00660 0.00580 0.00560 0.00381 0.00000 0.00000
SB 0.00660 0.00580 0.00560 0.00381 0.00000 0.00000
O1 0.00990 0.00720 0.00920 0.00570 0.00000 0.00000
O2 0.00690 0.00840 0.01710 0.00370 0.00000 0.00000
O3 0.02160 0.01100 0.00940 0.01060 -0.00640 -0.00350