data_global
_chemical_name_mineral 'Fluorapatite'
loop_
_publ_author_name
'Fleet M E'
'Liu X'
_journal_name_full 'American Mineralogist'
_journal_volume 93 
_journal_year 2008
_journal_page_first 1460
_journal_page_last 1469
_publ_section_title
;
 Accommodation of the carbonate ion in fluorapatite synthesized at high pressure
 Note: LM136 sample
;
_database_code_amcsd 0004638
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca5 P2.895 O12.402 C.078 F.842'
_cell_length_a 9.3679
_cell_length_b 9.3679
_cell_length_c 6.8885
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 523.528
_exptl_crystal_density_diffrn      3.206
_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
Cal   0.66667   0.33333   0.00111   1.00000   0.01030
Ca2   0.99234   0.24213   0.25000   1.00000   0.00870
P   0.36863   0.39790   0.25000   0.96500   0.00590
O1   0.48460   0.32640   0.25000   0.99500   0.01210
O2   0.46730   0.58790   0.25000   0.99100   0.01430
O3   0.25710   0.34170   0.07120   1.00000   0.01760
C   0.04600   0.06500   0.49200   0.01300   0.02500
O5   0.14400   0.22000   0.47200   0.01300   0.02500
O6   0.00500   0.00200   0.66200   0.01300   0.02500
O7   0.99000   0.97200   0.34300   0.01300   0.02500
O8   0.42500   0.52900   0.25000   0.03500   0.02500
O9   0.43400   0.32300   0.25000   0.03500   0.02500
F   0.00000   0.00000   0.25000   0.84200   0.01500
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
Cal 0.01240 0.01240 0.00620 0.00620 0.00000 0.00000
Ca2 0.00850 0.00950 0.00780 0.00440 0.00000 0.00000
P 0.00570 0.00640 0.00580 0.00320 0.00000 0.00000
O1 0.01160 0.01630 0.01300 0.01010 0.00000 0.00000
O2 0.01160 0.00810 0.02200 0.00420 0.00000 0.00000
O3 0.01620 0.02950 0.01240 0.01420 -0.00500 -0.00830
F 0.00800 0.00800 0.02900 0.00400 0.00000 0.00000