#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/08/8100816.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_8100816
loop_
_publ_author_name
'Hönle, Wolfgang'
'Buresch, Jutta'
'Peters, Karl'
'Chang, Jen-Hui'
'von Schnering, Hans Georg'
_publ_section_title
;
Crystal structure of the catena-pentelides KAs and Na(As~0.5~Sb~0.5~)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              483
_journal_page_last               484
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'K As'
_chemical_formula_sum            'As K'
_chemical_formula_weight         114.02
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.681(2)
_cell_length_b                   6.425(2)
_cell_length_c                   11.602(3)
_cell_measurement_temperature    293(2)
_cell_volume                     498.0(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.041
_cod_original_formula_sum        'As1 K1'
_cod_database_code               8100816
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'
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
K1 K 0.4029(2) 0.9195(2) 0.0356(1) 0.0412(2) Uani 1 4 a d . . .
K2 K 0.1411(1) 0.6531(1) 0.3332(1) 0.0324(2) Uani 1 4 a d . . .
As1 As 0.3145(1) 0.1575(1) 0.2826(1) 0.0242(1) Uani 1 4 a d . . .
As2 As 0.4277(1) 0.4198(1) 0.1374(1) 0.0240(1) Uani 1 4 a 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
K1 As1 3.295(1) 3_655 ?
K1 As1 3.302(1) 1_565 ?
K1 As1 3.312(1) 2_564 ?
K1 As2 3.425(1) . ?
K1 As2 3.429(1) 1_565 ?
K1 K2 3.625(1) 2_574 ?
K1 K2 3.723(1) 3_655 ?
K1 As2 3.895(1) 4_465 ?
K1 As2 3.959(1) 3_655 ?
K1 K1 4.072(1) 4_465 ?
K1 K1 4.072(1) 4_565 ?
K1 K2 4.215(1) 3 ?
K2 As1 3.326(1) 3 ?
K2 As2 3.328(1) . ?
K2 As2 3.371(1) 3_655 ?
K2 As1 3.438(1) . ?
K2 As1 3.493(1) 1_565 ?
K2 As2 3.590(1) 2_565 ?
K2 K1 3.625(1) 2_575 ?
K2 K1 3.723(1) 3_645 ?
K2 As1 3.879(1) 3_655 ?
K2 K2 4.195(1) 3_545 ?
K2 K2 4.195(1) 3 ?
K2 K1 4.215(1) 3_545 ?
As1 As2 2.482(1) 3_645 ?
As1 As2 2.499(1) . ?
As1 K1 3.295(1) 3_645 ?
As1 K1 3.302(1) 1_545 ?
As1 K1 3.312(1) 2_565 ?
As1 K2 3.326(1) 3_545 ?
As1 K2 3.493(1) 1_545 ?
As1 K2 3.879(1) 3_645 ?
As2 As1 2.482(1) 3_655 ?
As2 K2 3.371(1) 3_645 ?
As2 K1 3.429(1) 1_545 ?
As2 K2 3.590(1) 2_564 ?
As2 K1 3.895(1) 4_565 ?
As2 K1 3.959(1) 3_645 ?
