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#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/03/8100356.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_8100356
loop_
_publ_author_name
'Manriquez, Víctor'
'Galdámez, Antonio'
'León, D. Ruiz'
'Garland, M. T.'
'Jiménez, M.'
_publ_section_title
;
Crystal structure of potassium bismuth hexathiodiphosphate, KBiP₂S₆
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              151
_journal_page_last               152
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'K Bi P2 S6'
_chemical_formula_sum            'Bi K P2 S6'
_chemical_formula_weight         502.38
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6200(6)
_cell_length_b                   7.4058(7)
_cell_length_c                   9.9002(9)
_cell_measurement_temperature    293(2)
_cell_volume                     485.04(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.440
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'Bi1 K1 P2 S6'
_cod_database_code               8100356
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
Bi Bi 0.79399(4) 0.77391(6) 0.98012(3) 0.02185(9) Uani 1 2 a d . . .
K K 0.7017(3) 1.0236(3) 0.5016(2) 0.0312(5) Uani 1 2 a d . . .
P1 P 0.6876(3) 0.3148(2) 0.8258(2) 0.0147(5) Uani 1 2 a d . . .
P2 P 0.7956(3) 0.5409(3) 0.7003(2) 0.0142(4) Uani 1 2 a d . . .
S1 S 0.6585(3) 0.4287(3) 1.0136(2) 0.0194(4) Uani 1 2 a d . . .
S2 S 0.9127(3) 0.1262(3) 0.8259(2) 0.0180(4) Uani 1 2 a d . . .
S3 S 0.4251(3) 0.2268(2) 0.7458(2) 0.0193(5) Uani 1 2 a d . . .
S4 S 1.0521(3) 0.6229(3) 0.8071(2) 0.0190(4) Uani 1 2 a d . . .
S5 S 0.5845(3) 0.7341(2) 0.7305(2) 0.0203(5) Uani 1 2 a d . . .
S6 S 0.8230(4) 0.4592(3) 0.5134(2) 0.0240(5) Uani 1 2 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
Bi S4 2.706(2) . ?
Bi S1 2.734(2) . ?
Bi S5 2.804(2) . ?
Bi S2 2.895(2) 2_757 ?
Bi S2 3.138(2) 1_565 ?
Bi S3 3.143(2) 2_657 ?
K S6 3.191(3) 2_756 ?
K S5 3.235(3) . ?
K S5 3.314(3) 2_656 ?
K S6 3.325(3) 1_565 ?
K S3 3.374(3) 2_656 ?
K S3 3.433(3) 1_565 ?
K S6 3.504(3) 2_656 ?
K S2 3.536(3) 1_565 ?
K S4 3.592(3) 2_756 ?
P1 S3 1.992(3) . ?
P1 S2 2.042(3) . ?
P1 S1 2.057(3) . ?
P1 P2 2.219(3) . ?
P2 S6 1.962(3) . ?
P2 S5 2.030(3) . ?
P2 S4 2.058(3) . ?
S2 Bi 2.895(2) 2_747 ?
S2 K 3.536(3) 1_545 ?
S3 K 3.374(3) 2_646 ?
S3 K 3.433(3) 1_545 ?
S4 K 3.592(3) 2_746 ?
S5 K 3.314(3) 2_646 ?
S6 K 3.191(3) 2_746 ?
S6 K 3.325(3) 1_545 ?
S6 K 3.504(3) 2_646 ?
