#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/08/8100820.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_8100820
loop_
_publ_author_name
'Hönle, Wolfgang'
'Buresch, Jutta'
'Peters, Karl'
'Chang, Jen-Hui'
'von Schnering, Hans Georg'
_publ_section_title
;
Crystal structure of the low-temperature modification of trisodium 
heptaarsenide, LT-Na₃As₇
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              487
_journal_page_last               488
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'LT-Na3 As7'
_chemical_formula_sum            'As7 Na3'
_chemical_formula_weight         593.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.83(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.554(2)
_cell_length_b                   10.898(7)
_cell_length_c                   14.2800(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2178.7(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.618
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100820
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As(301) As 0.57210(12) 0.35174(15) -0.13366(12) 0.0320(4) Uani 1 4 e d . . .
As(311) As 0.68837(13) 0.06462(16) -0.01675(13) 0.0358(4) Uani 1 4 e d . . .
As(321) As 0.75600(12) 0.23614(17) 0.11177(12) 0.0353(4) Uani 1 4 e d . . .
As(331) As 0.59832(13) 0.14401(16) 0.07749(12) 0.0333(4) Uani 1 4 e d . . .
As(211) As 0.62151(13) 0.16200(16) -0.18033(12) 0.0345(4) Uani 1 4 e d . . .
As(221) As 0.71744(13) 0.41760(16) 0.01100(13) 0.0364(4) Uani 1 4 e d . . .
As(231) As 0.48399(12) 0.27896(16) -0.04084(13) 0.0350(4) Uani 1 4 e d . . .
As(302) As 0.94239(13) -0.34379(15) -0.20674(12) 0.0336(4) Uani 1 4 e d . . .
As(312) As 0.80800(14) -0.06920(17) -0.20528(13) 0.0412(5) Uani 1 4 e d . . .
As(322) As 0.74272(13) -0.2514(2) -0.15057(14) 0.0427(5) Uani 1 4 e d . . .
As(332) As 0.89305(13) -0.15108(17) -0.02590(12) 0.0344(4) Uani 1 4 e d . . .
As(212) As 0.88739(14) -0.15450(17) -0.29787(12) 0.0375(4) Uani 1 4 e d . . .
As(222) As 0.79452(13) -0.42339(17) -0.21432(13) 0.0393(5) Uani 1 4 e d . . .
As(232) As 1.01821(12) -0.27080(16) -0.02933(12) 0.0332(4) Uani 1 4 e d . . .
Na1 Na 0.6013(5) 0.0361(6) -0.3715(5) 0.0422(17) Uani 1 4 e d . . .
Na2 Na 0.8975(5) -0.0403(6) -0.4787(5) 0.0368(16) Uani 1 4 e d . . .
Na3 Na 0.5622(5) -0.0620(7) 0.1991(5) 0.0485(19) Uani 1 4 e d . . .
Na4 Na 1.0698(6) -0.0560(7) -0.1330(5) 0.052(2) Uani 1 4 e d . . .
Na5 Na 0.7926(5) 0.2963(7) -0.1529(5) 0.0496(19) Uani 1 4 e d . . .
Na6 Na 0.7129(5) -0.2084(8) 0.0648(5) 0.055(2) Uani 1 4 e 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
As(301) As(211) 2.399(3) . ?
As(301) As(221) 2.413(2) . ?
As(301) As(231) 2.418(3) . ?
As(301) Na3 3.265(8) 4_565 ?
As(301) Na1 3.390(7) 2_654 ?
As(311) As(211) 2.355(2) . ?
As(311) As(331) 2.483(3) . ?
As(311) As(321) 2.507(3) . ?
As(311) Na6 3.158(9) . ?
As(311) Na4 3.424(8) 3_755 ?
As(321) As(221) 2.364(3) . ?
As(321) As(331) 2.493(3) . ?
As(321) Na5 3.175(7) 4_566 ?
As(321) Na4 3.252(9) 3_755 ?
As(321) Na1 3.536(7) 4_566 ?
As(331) As(231) 2.358(2) . ?
As(331) Na3 3.037(8) . ?
As(331) Na1 3.558(7) 4_566 ?
As(211) Na5 2.910(8) . ?
As(211) Na1 2.947(6) . ?
As(211) Na3 2.959(8) 3_655 ?
As(221) Na1 2.995(7) 4_566 ?
As(221) Na2 3.049(7) 4_566 ?
As(221) Na5 3.312(8) . ?
As(231) Na6 3.029(8) 3_655 ?
As(231) Na1 3.065(7) 4_566 ?
As(231) Na1 3.120(7) 2_654 ?
As(231) Na3 3.130(7) 3_655 ?
As(302) As(212) 2.390(3) . ?
As(302) As(222) 2.416(3) . ?
As(302) As(232) 2.416(2) . ?
As(302) Na4 3.201(7) 2_744 ?
As(302) Na2 3.472(7) 2_744 ?
As(312) As(212) 2.358(3) . ?
As(312) As(332) 2.481(2) . ?
As(312) As(322) 2.505(3) . ?
As(312) Na1 3.261(7) . ?
As(322) As(222) 2.373(3) . ?
As(322) As(332) 2.491(3) . ?
As(322) Na6 3.337(8) . ?
As(322) Na3 3.373(7) 4 ?
As(322) Na2 3.439(7) 4_556 ?
As(332) As(232) 2.362(3) . ?
As(332) Na4 3.071(7) 3_755 ?
As(332) Na2 3.425(7) 4_556 ?
As(212) Na2 2.933(6) . ?
As(212) Na6 2.967(8) 4 ?
As(212) Na4 2.987(7) . ?
As(222) Na2 3.057(6) 4_556 ?
As(222) Na5 3.182(8) 1_545 ?
As(222) Na6 3.184(8) 4 ?
As(222) Na3 3.274(8) 4 ?
As(232) Na5 2.972(7) 3_755 ?
As(232) Na4 3.058(7) . ?
As(232) Na2 3.076(7) 4_556 ?
As(232) Na2 3.198(7) 2_744 ?
Na1 As(221) 2.995(7) 4_565 ?
Na1 As(231) 3.065(7) 4_565 ?
Na1 As(231) 3.120(7) 2_644 ?
Na1 As(301) 3.390(7) 2_644 ?
Na1 As(321) 3.536(7) 4_565 ?
Na1 As(331) 3.558(7) 4_565 ?
Na1 Na1 3.734(13) 3_654 ?
Na2 As(221) 3.049(7) 4_565 ?
Na2 As(222) 3.057(6) 4 ?
Na2 As(232) 3.076(7) 4 ?
Na2 As(232) 3.198(7) 2_754 ?
Na2 As(332) 3.425(7) 4 ?
Na2 As(322) 3.439(7) 4 ?
Na2 As(302) 3.472(7) 2_754 ?
Na2 Na5 3.519(9) 4_565 ?
Na2 Na2 3.604(14) 3_754 ?
Na2 Na6 4.205(11) 4 ?
Na3 As(211) 2.959(8) 3_655 ?
Na3 As(231) 3.130(7) 3_655 ?
Na3 As(301) 3.265(8) 4_566 ?
Na3 As(222) 3.274(8) 4_556 ?
Na3 As(322) 3.373(7) 4_556 ?
Na3 Na6 3.955(11) . ?
Na4 As(332) 3.071(7) 3_755 ?
Na4 As(302) 3.201(7) 2_754 ?
Na4 As(321) 3.252(9) 3_755 ?
Na4 As(311) 3.424(8) 3_755 ?
Na4 Na6 4.220(11) 3_755 ?
Na5 As(232) 2.972(7) 3_755 ?
Na5 As(321) 3.175(7) 4_565 ?
Na5 As(222) 3.182(8) 1_565 ?
Na5 Na2 3.519(9) 4_566 ?
Na6 As(212) 2.967(8) 4_556 ?
Na6 As(231) 3.029(8) 3_655 ?
Na6 As(222) 3.184(8) 4_556 ?
Na6 Na2 4.205(11) 4_556 ?
Na6 Na4 4.220(11) 3_755 ?
