data_global
_chemical_name_mineral 'Struvite'
loop_
_publ_author_name
'Whitaker A'
'Jeffery J W'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 26 
_journal_year 1970
_journal_page_first 1429
_journal_page_last 1440
_publ_section_title
;
 The crystal structure of struvite, MgNH4PO4*6H2O
;
_database_code_amcsd 0020109
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Mg P O10 N H16'
_cell_length_a 6.941
_cell_length_b 6.137
_cell_length_c 11.199
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 477.043
_exptl_crystal_density_diffrn      1.708
_symmetry_space_group_name_H-M 'P m n 21'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,-y,1/2+z'
  '-x,y,z'
  '1/2-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg   0.00000   0.37648   0.37185 ?
P   0.00000  -0.00661  -0.00052 ?
O1   0.00000  -0.02221   0.86279 ?
O2   0.00000   0.76229   0.05350 ?
O3   0.18165   0.11371   0.04172 ?
OW1   0.00000   0.68219   0.28610 ?
OW2   0.00000   0.08012   0.46451 ?
OW3   0.21797   0.26377   0.26205 ?
OW4   0.21055   0.48534   0.48494 ?
NH4   0.00000   0.36849   0.73063 ?
HN1   0.00000   0.30340   0.75070   0.05066
HN2   0.00000   0.30340   0.75070   0.05066
HN3   0.00000   0.30340   0.75070   0.05066
HN4   0.00000   0.30340   0.75070   0.05066
H2   0.00000   0.71310   0.22220   0.05066
H3   0.00000   0.78140   0.31500   0.05066
H4   0.09890   0.02330   0.49470   0.05066
H5   0.18830   0.18740   0.20590   0.05066
H6   0.22420   0.81500   0.79300   0.05066
H7   0.23480   0.58680   0.49940   0.05066
H8   0.18460   0.59950   0.00260   0.05066
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 0.02075 0.01792 0.01912 0.00000 0.00000 0.00038
P 0.01923 0.01429 0.01544 0.00000 0.00000 -0.00052
O1 0.02912 0.02562 0.01436 0.00000 0.00000 -0.00097
O2 0.02983 0.01599 0.02427 0.00000 0.00000 -0.00077
O3 0.02140 0.02198 0.02383 -0.00524 -0.00126 -0.00752
OW1 0.07239 0.02147 0.02376 0.00000 0.00000 0.01166
OW2 0.02140 0.03471 0.06036 0.00000 0.00000 0.05219
OW3 0.03019 0.03532 0.02275 0.01193 -0.00461 -0.00905
OW4 0.03105 0.02257 0.04327 0.00160 -0.03300 -0.01783
NH4 0.03515 0.02038 0.02357 0.00000 0.00000 0.02221