data_2011970
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  508
_journal_page_last  509
_publ_section_title
;
Hexagonal ammonium zinc phosphate at 10 K
;
loop_
_publ_author_name
  'Harrison, William T. A.'
  'Sobolev, Alexandr N. '
  'Phillips, Mark L. F.'
_chemical_formula_moiety  '(N H4), (Zn P O4)'
_chemical_formula_sum  'H4 N O4 P Zn -'
_chemical_formula_weight  178.38
_chemical_melting_point  'decomposes before melting'
_symmetry_cell_setting  'hexagonal'
_symmetry_space_group_name_H-M  'P 63'
_symmetry_space_group_name_Hall  'P 6c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  '-x, -y, z+1/2'
  'y, -x+y, z+1/2'
  'x-y, x, z+1/2'
_cell_length_a  10.702(2)
_cell_length_b  10.702(2)
_cell_length_c  8.703(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  863.2(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  10(2)
_exptl_crystal_density_diffrn  2.745
_diffrn_ambient_temperature  10(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  N1  .05046(8)  .53438(8)  .75371(10)  .00646(10) Uani d . 1 . . N
  N2  .0000  .0000  .74956(16)  .00664(18) Uani d S 1 . . N
  Zn1  .822249(9)  .674521(9)  .951768(11)  .00320(2) Uani d . 1 . . Zn
  Zn2  .6667  .3333  .57517(2)  .00317(3) Uani d S 1 . . Zn
  P1  .81947(2)  .67342(2)  .57189(3)  .00309(4) Uani d . 1 . . P
  P2  .6667  .3333  .96623(5)  .00338(6) Uani d S 1 . . P
  O1 1.02517(7)  .81712(7)  .97324(7)  .00520(10) Uani d . 1 . . O
  O2  .77303(7)  .68119(7)  .73743(7)  .00543(9) Uani d . 1 . . O
  O3  .69860(7)  .72409(7) 1.07217(8)  .00558(9) Uani d . 1 . . O
  O4  .77175(7)  .48534(7) 1.03021(8)  .00556(9) Uani d . 1 . . O
  O5  .71408(7)  .52403(7)  .50269(8)  .00567(9) Uani d . 1 . . O
  O6  .6667  .3333  .79295(13)  .00863(19) Uani d S 1 . . O
  H11  .084(3)  .574(2)  .838(3)  .018(5) Uiso d . 1 . . H
  H12  .110(3)  .528(2)  .697(3)  .019(5) Uiso d . 1 . . H
  H13  -.0144(18)  .4453(18)  .769(2)  .004(3) Uiso d . 1 . . H
  H14  .011(2)  .578(2)  .702(3)  .017(5) Uiso d . 1 . . H
  H21  .0000  .0000  .642(4)  .022(9) Uiso d S 1 . . H
  H22  -.082(2)  -.026(2)  .789(2)  .020(5) Uiso d . 1 . . 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
  N1  .0068(2)  .0064(2)  .0065(3)  .0035(2)  -.0003(2)  -.0004(2)
  N2  .0065(3)  .0065(3)  .0069(4)  .00325(13)  .000  .000
  Zn1  .00284(4)  .00291(4)  .00376(4)  .00136(3)  -.00003(3)  .00007(3)
  Zn2  .00291(4)  .00291(4)  .00367(6)  .00146(2)  .000  .000
  P1  .00267(7)  .00279(8)  .00370(9)  .00129(6)  -.00002(6)  .00023(6)
  P2  .00327(8)  .00327(8)  .00359(15)  .00164(4)  .000  .000
  O1  .0039(2)  .0052(2)  .0065(2)  .00225(18)  -.00124(16)  .00025(17)
  O2  .0054(2)  .0070(2)  .0037(2)  .00299(19)  .00018(17)  -.00011(16)
  O3  .0064(2)  .0043(2)  .0073(2)  .00359(18)  .0020(2)  .00118(19)
  O4  .0051(2)  .0030(2)  .0079(2)  .00144(19)  -.00142(18)  -.00023(18)
  O5  .0063(2)  .0036(2)  .0060(2)  .00169(19)  -.00147(19)  -.00037(18)
  O6  .0111(3)  .0111(3)  .0036(4)  .00556(14)  .000  .000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N1 H11 .  .83(2) no
  N1 H12 .  .84(2) no
  N1 H13 .  .865(17) no
  N1 H14 .  .89(2) no
  N2 H21 .  .93(4) no
  N2 H22 .  .85(2) no
  Zn1 O4 . 1.9399(7) yes
  Zn1 O1 . 1.9406(8) yes
  Zn1 O2 . 1.9494(7) yes
  Zn1 O3 . 1.9577(7) yes
  Zn2 O6 . 1.8953(12) yes
  Zn2 O5 3_665 1.9455(7) yes
  Zn2 O5 2_655 1.9455(7) yes
  Zn2 O5 . 1.9455(7) yes
  P1 O2 . 1.5398(7) yes
  P1 O3 6_654 1.5423(7) yes
  P1 O1 5_564 1.5423(7) yes
  P1 O5 . 1.5451(7) yes
  P2 O6 . 1.5081(13) yes
  P2 O4 3_665 1.5465(7) yes
  P2 O4 . 1.5465(7) yes
  P2 O4 2_655 1.5465(7) yes