data_global
_chemical_name_mineral 'Tuite'
loop_
_publ_author_name
'Sugiyama K'
'Tokonami M'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 15 
_journal_year 1987
_journal_page_first 125
_journal_page_last 130
_publ_section_title
;
 Structure and crystal chemistry of a dense polymorph of
 tricalcium phosphate Ca3(PO4)2: a host to accommodate
 large lithophile elements in the Earth's mantle
;
_database_code_amcsd 0007447
_chemical_formula_sum 'Ca3 P2 O8'
_cell_length_a 5.2487
_cell_length_b 5.2487
_cell_length_c 18.6735
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 445.512
_exptl_crystal_density_diffrn      3.468
_symmetry_space_group_name_H-M 'R -3 m'
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,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  'y,x,-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-x,-x+y,-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  'x-y,-y,-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3+x-y,2/3-y,2/3-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'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-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_U_iso_or_equiv
Ca1   0.00000   0.00000   0.00000   0.01570
Ca2   0.00000   0.00000   0.20360   0.01317
P   0.00000   0.00000   0.40520   0.00899
O1   0.00000   0.00000   0.32350   0.01748
O2  -0.15910   0.15910   0.43270   0.01355
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
Ca1 0.01759 0.01759 0.01166 0.00879 0.00000 0.00000
Ca2 0.01361 0.01361 0.01237 0.00680 0.00000 0.00000
P 0.00785 0.00785 0.01113 0.00393 0.00000 0.00000
O1 0.02073 0.02073 0.01095 0.01036 0.00000 0.00000
O2 0.01507 0.01507 0.01714 0.01246 0.00000 0.00000