data_global
_chemical_name_mineral 'Whitlockite'
loop_
_publ_author_name
'Hughes J M'
'Jolliff B L'
'Rakovan J'
_journal_name_full 'American Mineralogist'
_journal_volume 93 
_journal_year 2008
_journal_page_first 1300
_journal_page_last 1305
_publ_section_title
;
 The crystal chemistry of whitlockite and merrillite and the
 dehydrogenation of whitlockite to merrillite
 Note: Heated at 500 degrees C
;
_database_code_amcsd 0004625
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca9.036 (Mg.916 Fe.084) P7 O27.28 H.831'
_cell_length_a 10.3597
_cell_length_b 10.3597
_cell_length_c 37.161
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 3453.921
_exptl_crystal_density_diffrn      3.009
_symmetry_space_group_name_H-M 'R 3 c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,1/2+z'
  '2/3+x,1/3+x-y,5/6+z'
  '1/3+x,2/3+x-y,1/6+z'
  '-y,-x,1/2+z'
  '2/3-y,1/3-x,5/6+z'
  '1/3-y,2/3-x,1/6+z'
  '-x+y,y,1/2+z'
  '2/3-x+y,1/3+y,5/6+z'
  '1/3-x+y,2/3+y,1/6+z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+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
CaIIB1   0.28105   0.14678   0.56529   1.00000   0.01021
CaIIB2   0.38763   0.18007   0.76769   1.00000   0.01061
CaIB   0.29466   0.15765   0.67217   1.00000   0.02021
CaIIA*   0.00000   0.00000   0.79400   0.03600   0.09000
Mg   0.00000   0.00000   0.00000   0.91600   0.00800
Fe   0.00000   0.00000   0.00000   0.08400   0.00800
PB1   0.31784   0.14377   0.86430   1.00000   0.00866
PB2   0.35111   0.15826   0.96727   1.00000   0.00865
OIB1   0.27761   0.09418   0.82513   1.00000   0.01800
OIIB1   0.24689   0.23367   0.87760   1.00000   0.01430
OIIB3   0.27196   0.00130   0.88626   1.00000   0.01160
OIIB5   0.48942   0.24224   0.86896   1.00000   0.01460
OIIB2   0.39968   0.04875   0.95375   1.00000   0.01390
OIIB4   0.41539   0.30422   0.94649   1.00000   0.01570
OIIB6   0.17993   0.07962   0.96367   1.00000   0.01290
OIB2   0.40458   0.19726   0.00667   1.00000   0.01490
O-HIA   0.00000   0.00000   0.79602   0.83100   0.02610
PA   0.00000   0.00000   0.75359   0.92600   0.01110
PA*   0.00000   0.00000   0.73080   0.07400   0.00200
OIA*   0.00000   0.00000   0.68890   0.16900   0.04800
OIIA*  -0.02000   0.13050   0.74108   0.76000   0.01050