data_global
_amcsd_formula_title 'Calcium Thorium Phosphate'
loop_
_publ_author_name
'Orlova A I'
'Khainakov S A'
'Loginova E E'
'Oleneva T A'
'Garcia Granda S'
'Kurazhkovskaya V S'
_journal_name_full 'Crystallography Reports'
_journal_volume 54 
_journal_year 2009
_journal_page_first 591
_journal_page_last 597
_publ_section_title
;
 Calcium thorium phosphate (whitlockite-type mineral).
 Synthesis and structure refinement
;
_database_code_amcsd 0012417
_chemical_compound_source 'synthesized'
_chemical_formula_sum 'Ca10.381 Th.119 P7 O28'
_cell_length_a 10.4372
_cell_length_b 10.4372
_cell_length_c 37.4876
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 3536.602
_exptl_crystal_density_diffrn      3.123
_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
Ca1   0.71820   0.84500   0.16700   1.00000   0.00220
Ca2   0.62700   0.82330   0.96760   1.00000   0.01080
Ca3   0.71740   0.85950   0.06220   0.97000   0.01030
Th3   0.71740   0.85950   0.06220   0.03000   0.01030
Ca4   0.00000   0.00000   0.91530   0.47100   0.05600
Th4   0.00000   0.00000   0.91530   0.02900   0.05600
Ca5   0.00000   0.00000   0.73120   1.00000   0.00940
P1   0.00000   0.00000  -0.00220   1.00000   0.02500
P2   0.68120   0.84640   0.86580   1.00000   0.02500
P3   0.65210   0.84670   0.76480   1.00000   0.02500
O1  -0.01110   0.84590   0.97240   1.00000   0.02500
O2   0.00000   0.00000   0.03530   1.00000   0.02500
O3   0.71600   0.89170   0.90700   1.00000   0.02500
O4   0.76180   0.77610   0.85440   1.00000   0.02500
O5   0.74600   1.00960   0.85460   1.00000   0.02500
O6   0.51750   0.76760   0.85950   1.00000   0.02500
O7   0.59920   0.94200   0.78600   1.00000   0.02500
O8   0.58020   0.68270   0.78110   1.00000   0.02500
O9   0.81920   0.91280   0.77920   1.00000   0.02500
O10   0.61940   0.81170   0.72880   1.00000   0.02500