data_global
_chemical_name_mineral 'Kapundaite'
loop_
_publ_author_name
'Mills S J'
'Birch W D'
'Kampf A R'
'Christy A G'
'Pluth J J'
'Pring A'
'Raudsepp M'
'Chen Y S'
_journal_name_full 'American Mineralogist'
_journal_volume 95 
_journal_year 2010
_journal_page_first 754
_journal_page_last 760
_publ_section_title
;
 Kapundaite, (Na,Ca)2Fe3+4(PO4)4(OH)3*5H2O, a new phosphate species from
 Toms quarry, South Australia: Description and structural
 relationship to melonjosephite
;
_database_code_amcsd 0018799
_chemical_compound_source 'Toms quarry, South Australia'
_chemical_formula_sum '(Na.67 Ca.33) Fe2 P2 O12 H7'
_cell_length_a 6.317
_cell_length_b 7.698
_cell_length_c 9.768
_cell_angle_alpha 105.53
_cell_angle_beta 99.24
_cell_angle_gamma 90.09
_cell_volume 451.224
_exptl_crystal_density_diffrn      2.954
_symmetry_space_group_name_H-M 'P -1'
loop_
_space_group_symop_operation_xyz
  'x,y,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
Na   0.43900   0.71840   0.42980   0.67000   0.05600
Ca   0.43900   0.71840   0.42980   0.33000   0.05600
Fe1   0.50000   0.00000   0.00000   1.00000   0.01300
Fe2   0.00000   0.00000   0.00000   1.00000   0.01700
Fe3   0.79760   0.69720   0.17300   1.00000   0.02400
P1   0.17700   0.87850   0.71180   1.00000   0.01500
P2   0.27800   0.68680   0.10020   1.00000   0.02100
O1   0.83200   0.94000   0.32300   1.00000   0.02100
O2   0.15700   0.72300   0.57200   1.00000   0.02300
O3   0.01100   0.14300   0.20400   1.00000   0.03400
O4   0.41400   0.86100   0.80200   1.00000   0.04600
O5   0.48200   0.68600   0.19100   1.00000   0.01900
O6   0.11400   0.68300   0.19500   1.00000   0.02000
O7   0.77100   0.46300   0.03800   1.00000   0.02400
O8   0.26200   0.87100   0.05900   1.00000   0.01700
O-H   0.24200   0.16500   0.97600   1.00000   0.02700
Wat1   0.83100   0.61100   0.37200   1.00000   0.03500
Wat2   0.35100   0.39400   0.34900   1.00000   0.05000
Wat3   0.66900   0.97900   0.58400   1.00000   0.06000
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
Na 0.12000 0.01600 0.02800 0.00400 0.00900 0.00800
Ca 0.12000 0.01600 0.02800 0.00400 0.00900 0.00800
Fe1 0.02000 0.01800 0.00400 -0.00900 0.00200 0.00300
Fe2 0.03000 0.01700 0.00300 0.00300 0.00200 0.00400
Fe3 0.02000 0.01600 0.03300 -0.00300 0.01000 0.00300
P1 0.01000 0.01300 0.02600 0.00500 0.00900 0.00500
P2 0.02000 0.01200 0.03300 0.00200 0.00600 0.01000
O1 0.02000 0.02000 0.02400 -0.01000 -0.00300 0.00800
O2 0.03000 0.01500 0.02800 0.00100 0.01400 -0.00100
O3 0.06000 0.01900 0.02900 0.00200 0.01800 0.00700
O4 0.09000 0.01900 0.02600 -0.02500 -0.00700 0.00400
O8 0.01000 0.01800 0.03100 0.00200 0.00900 0.01200
O-H 0.03000 0.02900 0.02700 -0.01300 -0.00300 0.01300
Wat1 0.07000 0.02400 0.02300 0.00200 0.00700 0.01900
Wat2 0.08000 0.04400 0.03600 -0.02000 0.00500 0.00400
Wat3 0.11000 0.01100 0.05400 0.02000 0.00500 0.01300