data_5000041
_chemical_name_systematic          'Calcium tris(phosphate) fluoride'
_chemical_name_mineral             'Fluorapatite'
loop_
_publ_author_name
  'Sudarsanan, K'
  'Mackie, P E'
  'Young, R A'
_journal_name_full                 'Materials Research Bulletin'
_journal_volume                    7
_journal_year                      1972
_journal_page_first                1331
_journal_page_last                 1338
_cell_length_a                     9.363(2)
_cell_length_b                     9.363(2)
_cell_length_c                     6.878(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       522.2
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63/m'
_symmetry_Int_Tables_number        176
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  P5+    5.000
  O2-   -2.000
  F1-   -1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ca1   Ca2+   4 f 0.3333 0.6667 0.0012(1) 0.990(3)  0 d
  Ca2   Ca2+   6 h 0.2415(1) 0.0071(1) 0.25 0.986(2)  0 d
  P1    P5+    6 h 0.3982(1) 0.3689(1) 0.25 1.008(2)  0 d
  O1    O2-    6 h 0.3268(1) 0.4850(1) 0.25 0.988(4)  0 d
  O2    O2-    6 h 0.5881(1) 0.4668(1) 0.25 0.988(4)  0 d
  O3    O2-   12 i 0.3415(1) 0.2569(1) 0.0704(1) 0.989(3)  0 d
  F1    F1-    2 a 0. 0. 0.25 0.906(6)  0 d
_refine_ls_R_factor_all            0.029