#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006647.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_2006647
loop_
_publ_author_name
'Xianhui Bu'
'Thurman E. Gier'
'William T. A. Harrison'
'Galen D. Stucky'
_publ_section_title
;
A Cubic Hydrated Sodium Zinc Phosphate with a Tetrahedral-Triangular
Framework Topology, Na~6~Zn~3~(PO~4~)~4~.3H~2~O
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1517
_journal_page_last               1519
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'Na6 Zn3 (P O4)4 , 3H2 O'
_chemical_formula_structural     'Na6 Zn3 (P O4)4 (H2 O)3'
_chemical_formula_sum            'H6 Na6 O19 P4 Zn3'
_chemical_formula_weight         767.98
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.99310(10)
_cell_length_b                   11.99310(10)
_cell_length_c                   11.99310(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1725.02(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.957
_refine_ls_R_factor_obs          .0201
_refine_ls_wR_factor_obs         .0463
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (32 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006647
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
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
Zn1 .00923(15) .0105(2) .0108(2) -.00106(15) .00027(14) -.0005(2)
P1 .0085(3) .0085(3) .0085(3) -.0006(3) .0006(3) -.0006(3)
P2 .0089(3) .0089(3) .0089(3) .0010(3) -.0010(3) -.0010(3)
P3 .0090(3) .0090(3) .0090(3) -.0001(3) -.0001(3) .0001(3)
P4 .0087(3) .0087(3) .0087(3) .0001(3) .0001(3) .0001(3)
O1 .0174(9) .0174(9) .0174(9) .0028(10) -.0028(10) .0028(10)
O2 .0175(9) .0175(9) .0175(9) -.0023(10) .0023(10) .0023(10)
O3 .0201(10) .0201(10) .0201(10) .0055(10) .0055(10) -.0055(10)
O4 .0166(9) .0166(9) .0166(9) -.0037(10) -.0037(10) -.0037(10)
O5 .0137(11) .0111(11) .0131(11) -.0003(9) .0055(9) .0006(9)
O6 .0163(12) .0120(11) .0145(11) .0065(10) .0022(9) .0007(9)
O7 .0150(12) .0130(11) .0212(13) -.0055(10) .0029(10) .0010(10)
O8 .0190(12) .0139(11) .0148(11) -.0027(10) -.0065(9) .0025(9)
Na1 .0252(8) .0309(9) .0124(7) -.0058(6) -.0004(5) -.0020(7)
Na2 .0200(8) .0141(7) .0282(9) .0020(6) .0036(6) .0010(7)
O9 .023(2) .024(2) .0280(12) .001(2) .0032(12) .0001(11)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Zn1 .37493(4) .00257(4) .24292(3) .01019(9) Uani d . 1 . Zn
P1 .51982(7) -.01982(7) .01982(7) .0085(3) Uani d S 1 . P
P2 .52961(7) .02961(7) .47039(7) .0089(3) Uani d S 1 . P
P3 .21866(7) -.21866(7) .28134(7) .0090(3) Uani d S 1 . P
P4 .22983(7) .22983(7) .22983(7) .0087(3) Uani d S 1 . P
O1 .4476(2) .0524(2) -.0524(2) .0174(9) Uani d S 1 . O
O2 .4574(2) -.0426(2) .5426(2) .0175(9) Uani d S 1 . O
O3 .2913(2) -.2913(2) .2087(2) .0201(10) Uani d S 1 . O
O4 .3025(2) .3025(2) .3025(2) .0166(9) Uani d S 1 . O
O5 .4544(2) -.0691(2) .1202(2) .0126(5) Uani d . 1 . O
O6 .2974(2) .1334(2) .1758(2) .0142(5) Uani d . 1 . O
O7 .2587(2) -.0959(2) .2888(2) .0164(5) Uani d . 1 . O
O8 .4805(2) .0514(2) .3526(2) .0159(5) Uani d . 1 . O
Na1 .33262(15) .50225(13) .24862(11) .0228(4) Uani d . 1 . Na
Na2 .42141(14) .00771(12) .74104(12) .0207(3) Uani d . 1 . Na
O9 .5010(3) .2468(2) .1283(3) .0249(5) Uani d . 1 . O
H91 .547(4) .186(4) .118(4) .026(12) Uiso d . 1 . H
H92 .436(6) .225(6) .131(6) .08(2) Uiso d . 1 . H
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
Zn1 O7 . 1.908(2) y
Zn1 O8 . 1.917(2) y
Zn1 O5 . 1.953(2) y
Zn1 O6 . 1.994(2) y
Zn1 Na2 8_645 3.439(2) ?
Zn1 Na1 9 3.4924(14) ?
Zn1 Na1 10_645 3.5023(14) ?
Zn1 Na1 3_645 3.509(2) ?
Zn1 Na2 6_455 3.528(2) ?
Zn1 Na2 2_554 3.556(2) ?
P1 O1 . 1.500(5) y
P1 O5 . 1.554(2) y
P1 O5 12_554 1.554(2) y
P1 O5 6 1.554(2) y
P1 Na1 10_645 3.304(2) ?
P1 Na1 8_645 3.304(2) ?
P1 Na1 3_645 3.304(2) ?
P2 O2 . 1.500(5) y
P2 O8 8_645 1.553(2) y
P2 O8 . 1.553(2) y
P2 O8 11_556 1.553(2) y
P2 Na1 3_645 3.120(2) ?
P2 Na1 6_556 3.120(2) ?
P2 Na1 9 3.120(2) ?
P3 O3 . 1.510(5) y
P3 O7 7 1.551(2) y
P3 O7 10_545 1.551(2) y
P3 O7 . 1.551(2) y
P3 Na2 9_545 3.075(2) ?
P3 Na2 8_645 3.075(2) ?
P3 Na2 2_554 3.075(2) ?
P4 O4 . 1.509(5) y
P4 O6 5 1.554(2) y
P4 O6 . 1.554(2) y
P4 O6 9 1.554(2) y
P4 Na2 2_554 3.380(2) ?
P4 Na2 6_455 3.380(2) ?
P4 Na2 10_545 3.380(2) ?
O1 Na2 12_564 2.554(3) ?
O1 Na2 6_455 2.554(3) ?
O1 Na2 1_554 2.554(3) ?
O2 Na2 . 2.493(3) y
O2 Na2 8_645 2.493(3) ?
O2 Na2 11_556 2.493(3) ?
O3 Na1 1_545 2.570(3) ?
O3 Na1 7_554 2.570(3) ?
O3 Na1 10_645 2.570(3) ?
O4 Na1 5 2.508(3) y
O4 Na1 . 2.508(3) ?
O4 Na1 9 2.508(3) ?
O5 Na1 10_645 2.317(3) ?
O6 Na2 6_455 2.394(3) ?
O7 Na2 8_645 2.449(3) ?
O7 Na2 2_554 2.472(3) ?
O8 Na1 9 2.392(3) ?
O8 Na1 3_645 2.616(3) ?
Na1 O5 7_565 2.317(3) y
Na1 O8 5 2.392(3) y
Na1 O9 5 2.450(4) y
Na1 O3 1_565 2.570(3) y
Na1 O8 3_655 2.616(3) y
Na1 P2 3_655 3.120(2) ?
Na1 P1 3_655 3.304(2) ?
Na1 Zn1 5 3.4923(14) ?
Na1 Zn1 7_565 3.5024(14) ?
Na1 Zn1 3_655 3.509(2) ?
Na1 Na1 10_655 3.688(3) ?
Na2 O6 12 2.394(3) y
Na2 O7 11_556 2.449(3) y
Na2 O7 2 2.472(3) y
Na2 O9 6_556 2.488(4) y
Na2 O1 1_556 2.554(3) y
Na2 P3 2 3.075(2) ?
Na2 P4 2 3.380(2) ?
Na2 Zn1 11_556 3.439(2) ?
Na2 Zn1 12 3.528(2) ?
Na2 Zn1 2 3.556(2) ?
Na2 Na2 8_645 3.710(2) ?
O9 Na1 9 2.450(4) ?
O9 Na2 12_564 2.488(4) ?
O9 H91 . .92(5) ?
O9 H92 . .83(7) ?