data_14269-ICSD
#©2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                14269
_audit_creation_date               1980/01/01
_audit_update_record               2000/07/15
_chemical_name_systematic
;
Magnesium Ammonium Phosphate(V) Hexahydrate
;
_chemical_formula_structural       'Mg (N H4) (P O4) (H2 O)6'
_chemical_formula_sum              'H16 Mg1 N1 O10 P1'
_chemical_name_mineral             Struvite
_publ_section_title
;
The crystal structure of struvite, Mg N H4 P O4 (H2 O)6
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica B (24,1968-38,1982)' 1970 26 1429 1439 ACBCAR
2 'Acta Crystallographica B (24,1968-38,1982)' 1970 26 1440 1444 ACBCAR
_publ_author_name                  'Whitaker, A.;Jeffery, J.W.'
_cell_length_a                     6.941(2)
_cell_length_b                     6.137(2)
_cell_length_c                     11.199(4)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       477.04
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P m n 21'
_symmetry_Int_Tables_number        31
_refine_ls_R_factor_all            0.028
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x+1/2, -y, z+1/2'
  2	'-x+1/2, -y, z+1/2'
  3	'-x, y, z'
  4	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+	1
Mg2+	2
N3-	-3
O2-	-2
P5+	5
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
P1 P5+ 2 a 0 -.00661(14) -.00052(8) 1. 0 0 
O1 O2- 2 a 0 -.02221(37) 0.86279(20) 1. 0 0 
O2 O2- 2 a 0 0.76229(32) 0.05350(21) 1. 0 0 
O3 O2- 4 b 0.18165(22) 0.11371(25) 0.04172(15) 1. 0 0 
Mg1 Mg2+ 2 a 0 0.37648(19) 0.37185(11) 1. 0 0 
O4 O2- 2 a 0 0.68219(41) 0.28610(22) 1. 2 0 
O5 O2- 2 a 0 0.08012(42) 0.46451(25) 1. 2 0 
O6 O2- 4 b 0.21797(24) 0.26377(29) 0.26205(14) 1. 2 0 
O7 O2- 4 b 0.21055(22) 0.48534(28) 0.48494(16) 1. 2 0 
N1 N3- 2 a 0 0.36849(50) 0.73063(25) 1. 4 0 
H1 H1+ 2 a 0 0.3034(75) 0.7507(38) 1. 0 4.00(13) 
H2 H1+ 2 a 0 0.7131(73) 0.2222(44) 1. 0 4.00(13) 
H3 H1+ 2 a 0 0.7814(78) 0.3150(44) 1. 0 4.00(12) 
H4 H1+ 4 b 0.0989(48) 0.0233(45) 0.4947(27) 1. 0 4.0(9) 
H5 H1+ 4 b 0.1883(59) 0.1874(59) 0.2059(35) 1. 0 4.0(9) 
H6 H1+ 4 b 0.2242(44) 0.8150(65) 0.7930(26) 1. 0 4.00(11) 
H7 H1+ 4 b 0.2348(51) 0.5868(60) 0.4994(31) 1. 0 4.(1) 
H8 H1+ 4 b 0.1846(54) 0.5995(55) 0.0026(29) 1. 0 4.0(9) 
#Position of 6 Elements of H Are Undetermined.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_B_11
_atom_site_aniso_B_22
_atom_site_aniso_B_33
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_23
P1 P5+ 0.00788(13) 0.00749(18) 0.00243(4) 0 0 -.00015(21)
O1 O2- 0.01193(48) 0.01343(69) 0.00226(16) 0 0 -.00028(62)
O2 O2- 0.01222(52) 0.00838(66) 0.00382(17) 0 0 -.00022(60)
O3 O2- 0.00877(30) 0.01152(40) 0.00375(11) -.00243(72) -.00032(35) 
-.00216(41)
Mg1 Mg2+ 0.0085(2) 0.00939(29) 0.00301(7) 0 0 0.00011(28)
O4 O2- 0.02966(89) 0.01125(78) 0.00374(21) 0 0 0.00335(63)
O5 O2- 0.00877(54) 0.01819(84) 0.00950(32) 0 0 0.01499(72)
O6 O2- 0.01237(41) 0.01851(54) 0.00358(14) 0.00553(80) -.00117(39) 
-.00260(47)
O7 O2- 0.01272(38) 0.01183(44) 0.00681(16) 0.00074(76) -.00838(43) 
-.00512(50)
N1 N3- 0.0144(7) 0.01068(87) 0.00371(22) 0 0 0.00638(71)
#End of data_14269-ICSD


data_29385-ICSD
#©2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                29385
_audit_creation_date               1984/12/31
_audit_update_record               1999/01/19
_chemical_name_systematic
;
Magnesium Ammonium Phosphate(V) Hexahydrate
;
_chemical_formula_structural       'Mg (N H4) (P O4) (H2 O)6'
_chemical_formula_sum              'H16 Mg1 N1 O10 P1'
_chemical_name_mineral             Struvite
_publ_section_title
;
Synthetic struvite, Mg N H4 P O4 (H2 O)6: Correct polarity and 
surface features of some complementary forms
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica B (39,1983-)' 1984 40 223 227 ASBSDK
_publ_author_name                  'Abbona, F.;Calleri, M.;Ivaldi, G.'
_cell_length_a                     6.966(1)
_cell_length_b                     6.142(1)
_cell_length_c                     11.217(2)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       479.92
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P m n 21'
_symmetry_Int_Tables_number        31
_refine_ls_R_factor_all            0.0286
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x+1/2, -y, z+1/2'
  2	'-x+1/2, -y, z+1/2'
  3	'-x, y, z'
  4	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+	1
Mg2+	2
N3-	-3
O2-	-2
P5+	5
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_U_iso_or_equiv
Mg1 Mg2+ 2 a 0 0.6232(1) 0.6283(1) 1. 0 0 
N1 N3- 2 a 0 0.6341(5) 0.2673(3) 1. 0 0 
P1 P5+ 2 a 0 1.0065(1) 1.0005 1. 0 0 
O1 O2- 2 a 0 1.0220(1) 0.1378(2) 1. 0 0 
O2 O2- 2 a 0 0.2380(2) 0.9465(2) 1. 0 0 
O3 O2- 4 b 0.8179(2) 0.8863(2) 0.9584(1) 1. 0 0 
O4 O2- 2 a 0 0.3163(3) 0.7137(2) 1. 0 0 
O5 O2- 2 a 0 0.9214(4) 0.5356(3) 1. 0 0 
O6 O2- 4 b 0.7825(3) 0.7369(2) 0.7382(1) 1. 0 0 
O7 O2- 4 b 0.7892(2) 0.5147(2) 0.5148(2) 1. 0 0 
H1 H1+ 2 a 0 0.305(7) 0.785(4) 1. 0 0.0449 
H2 H1+ 2 a 0 0.184(7) 0.685(4) 1. 0 0.0449 
H3 H1+ 4 b 0.897(5) 0.986(4) 0.503(4) 1. 0 0.0489 
H4 H1+ 4 b 0.815(5) 0.795(4) 0.806(3) 1. 0 0.0319 
H5 H1+ 4 b 0.720(4) 0.815(5) 0.702(3) 1. 0 0.0319 
H6 H1+ 4 b 0.786(5) 0.387(2) 0.512(3) 1. 0 0.0385 
H7 H1+ 4 b 0.702(4) 0.590(3) 0.493(3) 1. 0 0.0385 
H8 H1+ 2 a 0 0.761(3) 0.224(3) 1. 0 0.0397 
H9 H1+ 2 a 0 0.666(5) 0.348(2) 1. 0 0.0397 
H10 H1+ 4 b 0.895(3) 0.551(3) 0.248(2) 1. 0 0.0397 

#End of data_29385-ICSD


data_60626-ICSD
#©2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                60626
_audit_creation_date               1986/12/03
_audit_update_record               1999/01/19
_chemical_name_systematic
;
Magnesium Ammonium Phosphate(V) Hexahydrate
;
_chemical_formula_structural       'Mg (N H4) (P O4) (H2 O)6'
_chemical_formula_sum              'H16 Mg1 N1 O10 P1'
_chemical_name_mineral             Struvite
_publ_section_title
;
Neutron diffraction study of Mg N H4 P O4 (H2 O)6 (struvite) and 
survey of water molecules donating short hydrogen bonds
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica B (39,1983-)' 1986 42 253 258 ASBSDK
_publ_author_name                  'Ferraris, G.;Fuess, H.;Joswig, W.'
_cell_length_a                     6.955(1)
_cell_length_b                     6.142(1)
_cell_length_c                     11.218(2)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       479.21
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P m n 21'
_symmetry_Int_Tables_number        31
_refine_ls_R_factor_all            0.032
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x+1/2, -y, z+1/2'
  2	'-x+1/2, -y, z+1/2'
  3	'-x, y, z'
  4	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+	1
Mg2+	2
N3-	-3
O2-	-2
P5+	5
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
P1 P5+ 2 a 0 -.0069(6) 0.0019 1. 0 
Mg1 Mg2+ 2 a 0 0.3766(6) 0.3741(3) 1. 0 
O1 O2- 2 a 0 -.0236(6) -.1351(3) 1. 0 
O2 O2- 2 a 0 -.2382(5) 0.0558(3) 1. 0 
O3 O2- 4 b 0.1823(3) 0.1139(4) 0.0436(3) 1. 0 
O4 O2- 2 a 0 0.6829(7) 0.2878(3) 1. 0 
O5 O2- 2 a 0 0.0768(8) 0.4664(4) 1. 0 
O6 O2- 4 b 0.2179(3) 0.2618(5) 0.2643(3) 1. 0 
O7 O2- 4 b 0.2115(4) 0.4852(3) 0.4874(3) 1. 0 
N1 N3- 2 a 0 0.3567(5) 0.7351(3) 1. 0 
H1 H1+ 2 a 0 0.7192(13) 0.2017(5) 1. 0 
H2 H1+ 2 a 0 0.8174(14) 0.3299(6) 1. 0 
H3 H1+ 4 b 0.1157(5) 0.0070(8) 0.4999(4) 1. 0 
H4 H1+ 4 b 0.1989(5) 0.2007(8) 0.1824(4) 1. 0 
H5 H1+ 4 b 0.3169(6) 0.1702(9) 0.3020(4) 1. 0 
H6 H1+ 4 b 0.3200(6) 0.3904(8) 0.5120(4) 1. 0 
H7 H1+ 4 b 0.2511(6) 0.6354(8) 0.5027(4) 1. 0 
H8 H1+ 2 a 0 0.2186(14) 0.7832(6) 1. 0 
H9 H1+ 2 a 0 0.3311(25) 0.6473(7) 1. 0 
H10 H1+ 4 b 0.1148(9) 0.4557(13) 0.7535(7) 1. 0 

#End of data_60626-ICSD


