data_global
_chemical_name_mineral 'Apatite-(CaOH)'
loop_
_publ_author_name
'Sudarsanan K'
'Young R A'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 25 
_journal_year 1969
_journal_page_first 1534
_journal_page_last 1543
_publ_section_title
;
 Significant precision in crystal structural details: Holly Springs
 hydroxyapatite
 Sample: X-23-4
;
_database_code_amcsd 0009357
_chemical_compound_source 'Holly Springs, Cherokee County, Georgia, USA'
_chemical_formula_sum 'Ca5 P3 O13 H'
_cell_length_a 9.424
_cell_length_b 9.424
_cell_length_c 6.879
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 529.086
_exptl_crystal_density_diffrn      3.153
_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
CaI   0.33333   0.66667   0.00150   1.00000
CaII   0.24680   0.99340   0.25000   1.00000
P   0.39870   0.36850   0.25000   1.00000
OI   0.32840   0.48480   0.25000   1.00000
OII   0.58730   0.46510   0.25000   1.00000
OIII   0.34370   0.25790   0.07020   1.00000
O-h   0.00000   0.00000   0.19500   0.50000
H   0.00000   0.00000   0.06080   0.50000
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
CaI 0.01046 0.01046 0.00432 0.00523 0.00000 0.00000
CaII 0.00709 0.00776 0.00671 0.00337 0.00000 0.00000
P 0.00641 0.00574 0.00599 0.00337 0.00000 0.00000
OI 0.01316 0.01012 0.01295 0.00911 0.00000 0.00000
OII 0.00675 0.00877 0.02301 0.00304 0.00000 0.00000
OIII 0.03104 0.01417 0.01175 0.01518 -0.01166 -0.00768
O-h 0.00844 0.00844 0.02445 0.00422 0.00000 0.00000
H 0.04353 0.04353 0.02493 0.02177 0.00000 0.00000