data_9007674
_chemical_name 'Struvite'
loop_
_publ_author_name
'Ferraris G'
'Fuess H'
'Joswig W'
_journal_name_full "Acta Crystallographica, Section B"
_journal_volume 42
_journal_year 1986
_journal_page_first 253
_journal_page_last 258
_publ_section_title
;
 Neutron diffraction study of MgNH4PO4*6H2O (struvite)
 and survey of water molecules donating short hydrogen bonds
;
_chemical_formula_sum 'Mg N H16 P O10'
_cell_length_a 6.955
_cell_length_b 6.142
_cell_length_c 11.218
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 479.206
_symmetry_space_group_name_H-M 'P m n 21'
loop_
_symmetry_equiv_pos_as_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_Uiso_or_equiv
Mg   0.00000   0.37660   0.37410   0.01621
N   0.00000   0.36570   0.73510   0.03293
HN1   0.00000   0.21860   0.78320   0.04179
HN2   0.00000   0.33110   0.64730   0.07802
HN3   0.11480   0.45570   0.75350   0.06497
P   0.00000  -0.00690   0.00190   0.01381
O1   0.00000  -0.02360  -0.13510   0.02115
O2   0.00000  -0.23820   0.05580   0.02153
O3   0.18230   0.11390   0.04360   0.01874
OW1   0.00000   0.68290   0.28780   0.03369
OW2   0.00000   0.07680   0.46640   0.03812
OW3   0.21790   0.26180   0.26430   0.02432
OW4   0.21150   0.48520   0.48740   0.03040
H11   0.00000   0.71920   0.20170   0.03559
H12   0.00000   0.81740   0.32990   0.05117
H21   0.11570   0.00700   0.49990   0.03179
H31   0.19890   0.20070   0.18240   0.03116
H32   0.31690   0.17020   0.30200   0.03318
H41   0.32000   0.39040   0.51200   0.03331
H42   0.25110   0.63540   0.50270   0.03394