data_global
_chemical_name_mineral 'Graftonite'
loop_
_publ_author_name
'Calvo C'
_journal_name_full 'American Mineralogist'
_journal_volume 53
_journal_year 1968
_journal_page_first 742
_journal_page_last 750
_publ_section_title
;
 The crystal structure of graftonite
;
_database_code_amcsd 170
_chemical_formula_sum 'Ca (Fe1.38 Mn.62) P2 O8'
_cell_length_a 8.91
_cell_length_b 11.58
_cell_length_c 6.239
_cell_angle_alpha 90.0
_cell_angle_beta 98.9
_cell_angle_gamma 90.0
_cell_volume 635.976
_exptl_crystal_density_diffrn  3.563
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-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
Ca1   0.9472  0.1208  0.8355  1.0  0.01267
Fe2   0.7144  0.079  0.3255  0.69  0.01824
Mn2   0.7144  0.079  0.3255  0.31  0.01824
Fe3   0.3619  0.1915  0.1295  0.69  0.00735
Mn3   0.3619  0.1915  0.1295  0.31  0.00735
P1   0.0959  0.1338  0.3956  1.0  0.00279
P2   0.6011  0.0891  0.8024  1.0  0.00266
O1   0.0826  0.0702  0.1787  1.0  0.01241
O2   0.4705  0.1742  0.8241  1.0  0.01393
O3   0.939  0.1915  0.4237  1.0  0.01292
O4   0.6888  0.1271  0.6235  1.0  0.00798
O5   0.2165  0.2299  0.3889  1.0  0.01672
O6   0.7242  0.0905  0.007  1.0  0.01672
O7   0.1451  0.0586  0.5961  1.0  0.00595
O8   0.5357  -0.0368  0.7623  1.0  0.00912