#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/15/8101511.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_8101511
loop_
_publ_author_name
'Gesing, Thorsten M.'
'Wartchow, Rudolf'
_publ_section_title
;
Crystal structure of hexasodium trizinc tetraarsenate trihydrate, 
Na6Zn3(AsO4)4 · 3H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              145
_journal_page_last               146
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'Na6 Zn3 (AsO4)4 (H2O)3'
_chemical_formula_structural     'Na24 Zn12 (AsO4)16 (H2O)12'
_chemical_formula_sum            'As4 H6 Na6 O19 Zn3'
_chemical_formula_weight         1001.79
_chemical_name_common            'sodium zincarsenate'
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_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                   12.2450(10)
_cell_length_b                   12.2450(10)
_cell_length_c                   12.2450(10)
_cell_measurement_temperature    300(2)
_cell_volume                     1836.0(3)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    3.624
_refine_ls_R_factor_obs          0.0182
_refine_ls_wR_factor_obs         0.0361
_cod_database_code               8101511
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_label
_atom_site_type_symbol
_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_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
As1 As 0.03146(2) 0.03146(2) 0.03146(2) 0.00552(11) Uani 1 d S .
As2 As 0.26905(3) 0.26905(3) 0.26905(3) 0.00474(11) Uani 1 d S .
As3 As 0.51778(2) 0.51778(2) 0.51778(2) 0.00506(11) Uani 1 d S .
As4 As 0.77878(3) 0.77878(3) 0.77878(3) 0.00556(12) Uani 1 d S .
Zn1 Zn 0.12491(3) 0.49148(3) 0.24714(3) 0.00692(9) Uani 1 d . .
Na1 Na 0.99426(11) 0.24310(10) 0.17221(12) 0.0161(3) Uani 1 d . .
Na2 Na 0.24572(11) 0.42060(12) 0.50195(11) 0.0173(3) Uani 1 d . .
O1 O 0.0099(2) 0.5440(2) 0.3380(2) 0.0145(5) Uani 1 d . .
O2 O 0.0550(2) 0.4205(2) 0.1187(2) 0.0104(5) Uani 1 d . .
O3 O 0.1940(2) 0.2292(2) 0.5953(2) 0.0151(5) Uani 1 d . .
O4 O 0.1981(2) 0.3735(2) 0.3263(2) 0.0109(5) Uani 1 d . .
O5 O 0.1916(2) 0.1916(2) 0.1916(2) 0.0134(8) Uani 1 d S .
O6 O 0.4397(2) 0.4397(2) 0.4397(2) 0.0149(9) Uani 1 d S .
O7 O 0.7009(2) 0.7009(2) 0.7009(2) 0.0148(8) Uani 1 d S .
O8 O 0.9535(2) 0.9535(2) 0.9535(2) 0.0150(8) Uani 1 d S .
O9 O 0.0046(2) 0.2523(2) 0.3764(2) 0.0240(6) Uani 1 d D .
H91 H 0.0350(44) 0.1792(19) 0.3746(49) 0.060(12) Uiso 1 d D .
H92 H 0.0676(28) 0.2987(38) 0.3885(48) 0.060(12) Uiso 1 d D .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O8 1.654(4) 1_444 y
As1 O1 1.684(2) 7_554 y
As1 O1 1.684(2) 11_455 y
As1 O1 1.684(2) 3_545 y
As1 Na1 3.1455(13) 5_545 n
As1 Na1 3.1455(13) 9_554 n
As1 Na1 3.1455(13) 1_455 n
As1 O9 3.627(3) 11_455 n
As1 O9 3.627(3) 3_545 n
As1 O9 3.627(3) 7_554 n
As2 O5 1.643(4) . y
As2 O4 1.698(2) 9 y
As2 O4 1.698(2) . y
As2 O4 1.698(2) 5 y
As2 Na2 3.4144(15) 9 n
As2 Na2 3.4144(15) . n
As2 Na2 3.4144(15) 5 n
As2 O9 3.501(3) 9 n
As2 O9 3.501(3) 5 n
As2 O9 3.501(3) . n
As3 O6 1.655(4) . y
As3 O2 1.701(2) 10_655 y
As3 O2 1.701(2) 6_556 y
As3 O2 1.701(2) 2_565 y
As3 Na1 3.4887(14) 6_566 n
As3 Na1 3.4887(14) 10_656 n
As3 Na1 3.4887(14) 2_665 n
As3 Na2 3.5428(14) 5 n
As3 Na2 3.5428(14) 9 n
As3 Na2 3.5428(15) . n
As3 O9 3.555(3) 12_565 n
As3 O9 3.555(3) 4_556 n
As4 O7 1.653(4) . y
As4 O3 1.690(2) 7_665 y
As4 O3 1.690(2) 3_656 y
As4 O3 1.690(2) 11_566 y
As4 Na2 3.2116(15) 11_566 n
As4 Na2 3.2116(15) 7_665 n
As4 Na2 3.2116(15) 3_656 n
As4 O9 3.690(3) 10_655 n
As4 O9 3.690(3) 2_565 n
As4 O9 3.690(3) 6_556 n
Zn1 O1 1.907(2) . y
Zn1 O3 1.916(2) 9 y
Zn1 O4 1.957(2) . y
Zn1 O2 1.991(2) . y
Zn1 Na1 3.5494(14) 3_655 n
Zn1 Na1 3.5568(14) 1_455 n
Zn1 Na2 3.5605(14) . n
Zn1 Na2 3.5613(14) 2_564 n
Zn1 Na2 3.623(2) 9 n
Zn1 O9 3.638(3) 9 n
Zn1 O9 3.641(3) . n
Zn1 Na1 3.6404(15) 8_545 n
Na1 O2 2.388(3) 1_655 y
Na1 O1 2.441(3) 3_645 y
Na1 O5 2.509(2) 1_655 y
Na1 O9 2.506(3) 1_655 y
Na1 O7 2.511(2) 2_664 y
Na1 O1 2.516(3) 11 y
Na1 As1 3.1455(13) 1_655 n
Na1 As3 3.4887(14) 2_664 n
Na1 Zn1 3.5494(14) 3_645 n
Na1 Zn1 3.5568(14) 1_655 n
Na1 Zn1 3.6404(15) 11 n
Na1 O3 3.667(3) 10_645 n
Na2 O4 2.302(3) . y
Na2 O3 2.380(3) 12_565 y
Na2 O9 2.486(3) 12_565 y
Na2 O6 2.506(2) . y
Na2 O8 2.531(3) 3_646 y
Na2 O3 2.683(3) . y
Na2 As4 3.2116(15) 3_646 n
Na2 Zn1 3.5613(14) 2_565 n
Na2 Zn1 3.623(2) 5 n
O1 As1 1.684(2) 3 n
O1 Na1 2.441(3) 3_655 n
O1 Na1 2.516(3) 8_545 n
O2 As3 1.701(2) 2_564 n
O2 Na1 2.388(3) 1_455 n
O2 O9 2.843(4) 9 n
O3 As4 1.690(2) 3_646 n
O3 Zn1 1.916(2) 5 n
O3 Na2 2.380(3) 6_456 n
O3 O3 2.639(4) 12_565 n
O4 O9 2.862(4) . n
O5 Na1 2.509(2) 9_554 n
O5 Na1 2.509(2) 5_545 n
O5 Na1 2.509(2) 1_455 n
O6 Na2 2.506(2) 5 n
O6 Na2 2.506(2) 9 n
O7 Na1 2.511(2) 10_656 n
O7 Na1 2.511(2) 6_566 n
O7 Na1 2.511(2) 2_665 n
O7 O3 2.830(4) 11_566 n
O7 O3 2.830(4) 3_656 n
O7 O3 2.830(4) 7_665 n
O8 As1 1.654(4) 1_666 n
O8 Na2 2.531(3) 11_566 n
O8 Na2 2.531(3) 3_656 n
O8 Na2 2.531(3) 7_665 n
O9 H92 0.9689(11) . n
O9 H91 0.9690(10) . n
O9 Na2 2.486(3) 6_456 n
O9 Na1 2.506(3) 1_455 n
