data_global
_chemical_name_mineral 'Tuite'
loop_
_publ_author_name
'Thompson R M'
'Xie X'
'Zhai S'
'Downs R T'
'Yang H'
_journal_name_full 'American Mineralogist'
_journal_volume 98 
_journal_year 2013
_journal_page_first 1585
_journal_page_last 1592
_publ_section_title
;
 A comparison of the Ca3(PO4)2 and CaSiO3 systems, with a new structure refinement
 of tuite synthesized at 15 GPa and 1300 deg C
;
_database_code_amcsd 0020245
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca3 P2 O8'
_cell_length_a 5.2522
_cell_length_b 5.2522
_cell_length_c 18.690
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 446.501
_exptl_crystal_density_diffrn      3.461
_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   0.01285
Ca2   0.00000   0.00000   0.20359   0.01001
P   0.00000   0.00000   0.40508   0.00603
O1   0.00000   0.00000   0.32372   0.01510
O2   0.17371   0.34742   0.09950   0.01140
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 0.01640 0.01640 0.00590 0.00818 0.00000 0.00000
Ca2 0.01160 0.01160 0.00680 0.00580 0.00000 0.00000
P 0.00640 0.00640 0.00520 0.00322 0.00000 0.00000
O1 0.01930 0.01930 0.00660 0.00970 0.00000 0.00000
O2 0.01400 0.00730 0.01060 0.00360 0.00023 0.00050