data_global
_chemical_name_mineral 'Whitlockite'
loop_
_publ_author_name
'Kostiner E'
'Rea J R'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 32 
_journal_year 1976
_journal_page_first 250
_journal_page_last 253
_publ_section_title
;
 The crystal structure of manganese-whitlockite, Ca18Mn2H2(PO4)14
;
_database_code_amcsd 0009550
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Mn Ca9 P7 O28 H'
_cell_length_a 10.438
_cell_length_b 10.438
_cell_length_c 37.150
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 3505.291
_exptl_crystal_density_diffrn      3.074
_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
Mn   0.00000   0.00000   0.00000
Ca1   0.29540   0.15850   0.67216
Ca2   0.28130   0.14640   0.56572
Ca3   0.38740   0.17980   0.76784
P1   0.00000   0.00000   0.75426
P2   0.31660   0.14310   0.86498
P3   0.35240   0.15900   0.96737
O1   0.27980   0.09550   0.82590
O2   0.24490   0.23180   0.87830
O3   0.27080   0.00060   0.88680
O4   0.48680   0.24150   0.87110
O5   0.40170   0.19530   0.00750
O6   0.40200   0.05120   0.95420
O7   0.41740   0.30630   0.94730
O8   0.18170   0.08020   0.96290
O-H9   0.00000   0.00000   0.79720
O10  -0.01820   0.13030   0.74250
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
Mn 0.00861 0.00861 0.00909 0.00431 0.00000 0.00000
Ca1 0.03606 0.01884 0.01748 0.02086 -0.01225 -0.00851
Ca2 0.00948 0.00960 0.00979 0.00505 -0.00034 -0.00068
Ca3 0.01151 0.00873 0.00979 0.00530 -0.00221 -0.00085
P1 0.01089 0.01089 0.02657 0.00542 0.00000 0.00000
P2 0.00861 0.00770 0.00979 0.00480 0.00017 0.00034
P3 0.00745 0.00861 0.00839 0.00339 0.00034 0.00068
O1 0.02049 0.01834 0.01119 0.01151 0.00153 0.00170
O2 0.01772 0.01710 0.01678 0.01304 0.00238 0.00051
O3 0.01188 0.00861 0.00979 0.00455 0.00238 0.00340
O4 0.00923 0.00720 0.01888 0.00327 0.00272 0.00034
O5 0.02037 0.01329 0.00979 0.00873 -0.00544 -0.00136
O6 0.01441 0.01631 0.01259 0.01064 -0.00085 -0.00034
O7 0.01668 0.01126 0.01049 0.00352 0.00289 0.00340
O8 0.00807 0.01047 0.01468 0.00377 -0.00051 -0.00187
O-H9 0.03568 0.03568 0.02307 0.01784 0.00000 0.00000
O10 0.01697 0.01022 0.02797 0.00936 0.00783 0.00493