#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007366.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2007366
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  702
_journal_page_last  703
_publ_section_title
;
Mg(H~2~PO~4~)~2~.4H~2~O
;
loop_
_publ_author_name
  'Miyake, Michihiro'
  'Matsuda, Nobuyuki'
  'Sato, Shoichi'
  'Matsuda, Motohide'
  'Nakagawa, Souhei'
  'Ochiai, Junko'
_chemical_formula_moiety  'Mg H4 P2 O8, 4H2 O'
_chemical_formula_sum  'Mg1 H12 P2 O12'
_chemical_formula_iupac  'Mg (H2 P1 O4)2, 4H2 O'
_chemical_formula_weight  290.3
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.7910(10)
_cell_length_b  9.1970(10)
_cell_length_c  7.6880(10)
_cell_angle_alpha  95.310(10)
_cell_angle_beta  107.040(10)
_cell_angle_gamma  66.980(10)
_cell_volume  484.60(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  300
_exptl_crystal_density_diffrn  1.990
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_type_symbol
  Mg  .23183(4)  .29163(4)  .36035(4) Uani Mg
  P1  .09647(3)  .68262(2)  .41158(3) Uani P
  P2  .43196(3)  -.08724(3)  .26556(3) Uani P
  O1  .22200(10)
  .51128(8)  .44080(10)
  Uani O
  O2  -.08920(10)
  .73797(8)  .46570(10)
  Uani O
  O3  .04890(10)
  .72752(9)  .20530(10)
  Uani O
  O4  .20930(10)
  .78684(8)  .52300(10)
  Uani O
  O5  .26533(9)  .06769(8)  .25900(10)
  Uani O
  O6  .50146(9)  -.19338(8)  .43082(9) Uani O
  O7  .60700(10)
  -.05520(10)
  .24180(10)
  Uani O
  O8  .37150(10)
  -.18511(9)  .09630(10)
  Uani O
  O9  .36850(10)
  .30790(10)
  .17260(10)
  Uani O
  O10  -.03290(10)
  .38390(10)
  .15730(10)
  Uani O
  O11  .58010(10)
  .49280(10)
  .19420(10)
  Uani O
  O12  -.08400(10)
  .04530(9)  .18500(10)
  Uani O
  H1  .026(4)  .812(3)  .200(3) B~eq~ H
  H2  .294(3)  .787(2)  .497(2) B~eq~ H
  H3  .731(4)  -.139(3)  .309(3) B~eq~ H
  H4  .280(3)  -.129(2)  .023(3) B~eq~ H
  H5  .428(3)  .383(2)  .176(2) B~eq~ H
  H6  .407(3)  .246(3)  .101(3) B~eq~ H
  H7  -.049(3)  .376(2)  .033(3) B~eq~ H
  H8  -.148(4)  .410(3)  .164(3) B~eq~ H
  H9  .501(3)  .583(3)  .148(3) B~eq~ H
  H10  .631(3)  .508(2)  .308(3) B~eq~ H
  H11  -.126(3)  .084(2)  .266(2) B~eq~ H
  H12  .007(3)  .063(2)  .197(2) B~eq~ H
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
_atom_site_aniso_type_symbol
  Mg  .01180(10)
  .01140(10)
  .01410(10)
  -.00390(10)
  .00360(10)
  -.00080(10)
  Mg
  P1  .01089(9)  .01052(9)  .01191(9)  -.00364(7)  .00364(7)  -.00032(6) P
  P2  .01087(9)  .01119(9)  .01360(10)
  -.00198(7)  .00318(7)  .00051(6) P
  O1  .0184(3)  .0108(2)  .0211(3)  -.0032(2)  .0031(2)  -.0010(2) O
  O2  .0118(3)  .0207(3)  .0211(3)  -.0040(2)  .0068(2)  .0023(2) O
  O3  .0309(4)  .0195(3)  .0134(3)  -.0085(3)  .0071(3)  .0009(2) O
  O4  .0178(3)  .0185(3)  .0209(3)  -.0108(2)  .0077(2)  -.0054(2) O
  O5  .0122(2)  .0116(2)  .0227(3)  -.0021(2)  .0033(2)  -.0023(2) O
  O6  .0127(3)  .0173(3)  .0145(3)  -.0055(2)  .0016(2)  .0035(2) O
  O7  .0141(3)  .0291(4)  .0380(4)  -.0037(3)  .0082(3)  .0157(3) O
  O8  .0309(4)  .0160(3)  .0164(3)  .0006(3)  -.0027(3)  -.0035(2) O
  O9  .0322(4)  .0258(4)  .0286(4)  -.0150(3)  .0187(3)  -.0066(3) O
  O10  .0176(3)  .0325(4)  .0181(3)  -.0025(3)  .0012(3)  -.0004(3) O
  O11  .0310(4)  .0188(3)  .0196(3)  -.0073(3)  .0020(3)  .0006(3) O
  O12  .0181(3)  .0209(3)  .0193(3)  -.0088(3)  .0029(2)  -.0015(2) O
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Mg O1 . . 2.0359(9) yes
  Mg O2 . 2_566 2.0669(10) yes
  Mg O5 . . 2.0782(8) yes
  Mg O6 . 2_656 2.1346(7) yes
  Mg O9 . . 2.0748(10) yes
  Mg O10 . . 2.0977(8) yes
  P1 O1 . . 1.4904(7) yes
  P1 O2 . . 1.5041(9) yes
  P1 O3 . . 1.5748(9) yes
  P1 O4 . . 1.5783(9) yes
  P2 O5 . . 1.4987(7) yes
  P2 O6 . . 1.5077(8) yes
  P2 O7 . . 1.5653(10) yes
  P2 O8 . . 1.5752(8) yes