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: Standard temperature and pressure
;
_database_code_amcsd 0004624
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca9.06 (Mg.921 Fe.079) P7 O28 H.87'
_cell_length_a 10.3571
_cell_length_b 10.3571
_cell_length_c 37.138
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 3450.050
_exptl_crystal_density_diffrn      3.048
_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   0.28103   0.14681   0.56524   1.00000   0.01046
CaIIB2   0.38774   0.18010   0.76772   1.00000   0.01083
CaIB   0.29481   0.15772   0.67220   1.00000   0.02000
CaIIA*   0.00000   0.00000   0.78500   0.06000   0.21000
Mg   0.00000   0.00000   0.00000   0.92100   0.00860
Fe   0.00000   0.00000   0.00000   0.07900   0.00860
PB1   0.31784   0.14377   0.86425   1.00000   0.00902
PB2   0.35115   0.15823   0.96727   1.00000   0.00883
OIB1   0.27767   0.09381   0.82512   1.00000   0.01790
OIIB1   0.24695   0.23366   0.87756   1.00000   0.01450
OIIB3   0.27216   0.00147   0.88632   1.00000   0.01180
OIIB5   0.48960   0.24229   0.86891   1.00000   0.01460
OIIB2   0.39967   0.04862   0.95375   1.00000   0.01410
OIIB4   0.41517   0.30397   0.94640   1.00000   0.01580
OIIB6   0.17978   0.07952   0.96382   1.00000   0.01260
OIB2   0.40528   0.19756   0.00669   1.00000   0.01490
O-HIA   0.00000   0.00000   0.79590   0.87000   0.02590
PA   0.00000   0.00000   0.75349   0.94300   0.01120
PA*   0.00000   0.00000   0.73050   0.05700   0.00100
OIA*   0.00000   0.00000   0.68890   0.13000   0.04900
OIIA*  -0.02053   0.12951   0.74144   1.00000   0.01720