data_global
_chemical_name_mineral 'Arupite'
loop_
_publ_author_name
'Shouwen J'
'Wang D'
'Gao X'
'Wen X'
'Zhou J'
_journal_name_full 'Acta Crystallographica, Section E'
_journal_volume 64 
_journal_year 2008
_journal_page_first m259
_journal_page_last m259
_publ_section_title
;
 Poly[octaaquadi-mu-phosphato-tri-nickel(II)]
;
_database_code_amcsd 0018468
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ni3 P2 O16 H16'
_cell_length_a 9.963
_cell_length_b 13.225
_cell_length_c 4.6406
_cell_angle_alpha 90
_cell_angle_beta 104.730
_cell_angle_gamma 90
_cell_volume 591.353
_exptl_crystal_density_diffrn      2.865
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-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_U_iso_or_equiv
Ni1   0.00000   0.00000   0.50000   0.01070
Ni2   0.50000   0.10997   0.50000   0.01050
P1   0.68525   0.00000   0.11610   0.00940
O1   0.84280   0.00000   0.12290   0.01270
O2   0.60460   0.00000   0.78590   0.01110
O3   0.65540  -0.09749   0.27060   0.01270
O4   0.09740   0.11417   0.31040   0.01450
O5   0.39640   0.22217   0.22260   0.01700
H1   0.12080   0.08900   0.16180   0.02200
H2   0.17220   0.13440   0.42930   0.02200
H3   0.37530   0.20540   0.03980   0.02500
H4   0.44400   0.27590   0.23150   0.02500
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
Ni1 0.00910 0.01040 0.01150 0.00000 0.00070 0.00000
Ni2 0.01030 0.00870 0.01170 0.00000 0.00150 0.00000
P1 0.00690 0.01000 0.01050 0.00000 0.00060 0.00000
O1 0.00690 0.01740 0.01270 0.00000 0.00030 0.00000
O2 0.00990 0.00940 0.01270 0.00000 0.00060 0.00000
O3 0.01290 0.01220 0.01270 0.00110 0.00260 -0.00040
O4 0.01190 0.01710 0.01430 -0.00090 0.00280 -0.00050
O5 0.02040 0.01430 0.01460 0.00170 0.00150 0.00250