data_global
_chemical_name_mineral 'Isokite'
loop_
_publ_author_name
'Yang H'
'Zwick J'
'Downs R T'
'Costin G'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 63 
_journal_year 2007
_journal_page_first i89
_journal_page_last i90
_publ_section_title
;
 Isokite, CaMg(PO4)F0.8(OH)0.2, isomorphous with titanite
;
_database_code_amcsd 0010337
_chemical_compound_source 'Kjorrestad, near Bamle, Norway'
_chemical_formula_sum 'Mg Ca P O4.2 (F.8 H.2)'
_cell_length_a 6.5109
_cell_length_b 8.7301
_cell_length_c 6.9046
_cell_angle_alpha 90
_cell_angle_beta 112.246
_cell_angle_gamma 90
_cell_volume 363.251
_exptl_crystal_density_diffrn      3.254
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-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
Mg   0.50000   0.00000   0.50000   1.00000   0.00979
Ca   0.50000   0.33652   0.25000   1.00000   0.01762
P   0.00000   0.17921   0.25000   1.00000   0.00759
O1   0.10910   0.28009   0.13250   1.00000   0.01070
O2   0.16900   0.07291   0.40920   1.00000   0.01160
F   0.50000   0.08302   0.25000   0.80000   0.01100
O-H   0.50000   0.08302   0.25000   0.20000   0.01100
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
Mg 0.01050 0.01030 0.00890 -0.00010 0.00410 0.00130
Ca 0.01070 0.00830 0.02760 0.00000 0.00030 0.00000
P 0.00660 0.00730 0.00880 0.00000 0.00290 0.00000
O1 0.01050 0.01020 0.01280 0.00040 0.00580 0.00230
O2 0.00950 0.01060 0.01280 -0.00010 0.00230 0.00220
F 0.01470 0.00980 0.00940 0.00000 0.00530 0.00000
O-H 0.01470 0.00980 0.00940 0.00000 0.00530 0.00000