data_global
_chemical_name_mineral 'Carbonate-hydroxylapatite'
loop_
_publ_author_name
'Fleet M E'
'Liu X'
'King P L'
_journal_name_full 'American Mineralogist'
_journal_volume 89 
_journal_year 2004
_journal_page_first 1422
_journal_page_last 1432
_publ_section_title
;
 Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study
 of crystals synthesized at 2-4 GPa
 Sample: xt371
;
_database_code_amcsd 0003642
_chemical_formula_sum 'Ca5 P2.829 O13.686 C.26'
_cell_length_a 9.4803
_cell_length_b 9.4803
_cell_length_c 6.8853
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 535.917
_exptl_crystal_density_diffrn      3.161
_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   0.00210   1.00000   0.01790
Ca2   0.99093   0.24944   0.25000   1.00000   0.02220
P   0.37080   0.40140   0.25000   0.94300   0.01600
O1   0.48470   0.33130   0.25000   1.00000   0.01980
O2   0.46570   0.58560   0.25000   1.00000   0.03680
O3   0.26080   0.34590   0.07230   0.97100   0.04300
O4   0.00000   0.00000   0.25000   0.36000   0.02500
C   0.00000   0.00000   0.00000   0.26000   0.02500
OA11   0.02800   0.99800   0.66200   0.10500   0.02500
OA12   0.95300   0.12300   0.53600   0.04900   0.02500
OA2   0.91100   0.01500   0.46100   0.06200   0.02500
OB3   0.35900   0.43500   0.47200   0.03400   0.02500