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
;
_database_code_amcsd 0004622
_chemical_compound_source 'Palermo Mine, North Groton, Grafton County, New Hampshire'
_chemical_formula_sum '(Mg.571 Fe.429) Ca9.181 P7 O28 H.693'
_cell_length_a 10.3612
_cell_length_b 10.3612
_cell_length_c 37.096
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 3448.878
_exptl_crystal_density_diffrn      3.095
_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
Mg   0.00000   0.00000   0.00000   0.57100   0.00890
Fe   0.00000   0.00000   0.00000   0.42900   0.00890
CaB1   0.27895   0.14521   0.56616   1.00000   0.01015
CaB2   0.38756   0.17949   0.76821   1.00000   0.01128
CaB   0.28589   0.15301   0.67340   1.00000   0.02297
PB1   0.31608   0.14232   0.86487   1.00000   0.00908
PB2   0.34973   0.15633   0.96794   1.00000   0.00909
OIB1   0.27190   0.09130   0.82566   1.00000   0.01990
OIIB1   0.24554   0.23150   0.87850   1.00000   0.01540
OIIB3   0.27315   0.00089   0.88698   1.00000   0.01180
OIIB5   0.48750   0.24141   0.86869   1.00000   0.01390
OIIB2   0.39897   0.04698   0.95475   1.00000   0.01380
OIIB4   0.41720   0.30286   0.94715   1.00000   0.01700
OIIB6   0.17844   0.07904   0.96333   1.00000   0.01210
OIB2   0.39890   0.19368   0.00765   1.00000   0.01740
O-HIA   0.00000   0.00000   0.79740   0.69300   0.03400
PA   0.00000   0.00000   0.75472   0.72500   0.01280
OIIA  -0.02300   0.12900   0.74090   0.57000   0.01110
CaIIA   0.00000   0.00000   0.81110   0.18100   0.03800
PA*   0.00000   0.00000   0.73290   0.27500   0.00480
OIA*   0.00000   0.00000   0.69230   0.30700   0.01100
OIIA*  -0.00680   0.13590   0.74840   0.43000   0.01150