data_global
_chemical_name_mineral 'Graftonite'
loop_
_publ_author_name
'Tait K T'
'Hawthorne F C'
'Wise M A'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 51 
_journal_year 2013
_journal_page_first 653
_journal_page_last 662
_publ_section_title
;
 The crystal chemistry of the graftonite-beusite minerals
 Notes: Sample B5
;
_database_code_amcsd 0020203
_chemical_compound_source 'Palermo mine, Grafton Co., New Hampshire, USA'
_chemical_formula_sum 'Ca.58 Mn.61 Fe1.65 Mg.15 Zn.01 P2 O8'
_cell_length_a 8.7994
_cell_length_b 11.5702
_cell_length_c 6.1365
_cell_angle_alpha 90
_cell_angle_beta 99.192
_cell_angle_gamma 90
_cell_volume 616.739
_exptl_crystal_density_diffrn      3.696
_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
Ca(1)   0.94689   0.12106   0.83530   0.58000   0.01830
Mn(1)   0.94689   0.12106   0.83530   0.42000   0.01830
Fe(2)   0.71459   0.07890   0.32693   0.84000   0.02000
Mg(2)   0.71459   0.07890   0.32693   0.15000   0.02000
Zn(2)   0.71459   0.07890   0.32693   0.01000   0.02000
Fe(3)   0.36254   0.19167   0.12930   0.81000   0.01200
Mn(3)   0.36254   0.19167   0.12930   0.19000   0.01200
P(1)   0.09484   0.13441   0.39640   1.00000   0.01030
P(2)   0.60217   0.08854   0.80650   1.00000   0.00920
O(1)   0.08000   0.06910   0.17750   1.00000   0.01570
O(2)   0.47310   0.17510   0.82930   1.00000   0.01330
O(3)   0.94190   0.19260   0.42330   1.00000   0.02290
O(4)   0.68980   0.12670   0.62260   1.00000   0.01380
O(5)   0.21690   0.22880   0.38320   1.00000   0.01950
O(6)   0.72560   0.09010   0.01490   1.00000   0.01300
O(7)   0.14170   0.05910   0.59940   1.00000   0.01810
O(8)   0.53510  -0.03500   0.76440   1.00000   0.01250