#------------------------------------------------------------------------------
#$Date: 2022-09-14 19:38:48 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/46/2014620.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_2014620
loop_
_publ_author_name
'Dong, Yongkwan'
'Kim, Sangrok'
'Yun, Hoseop'
_publ_section_title
;
A new thiophosphate, Rb~0.38~Ag~0.5~Nb₂PS₁₀
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i25
_journal_page_last               i26
_journal_paper_doi               10.1107/S0108270105000351
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Rb0.38 Ag0.5 Nb2 P S10'
_chemical_formula_sum            'Ag0.5 Nb2 P Rb0.38 S10'
_chemical_formula_weight         623.56
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.51(3)
_cell_angle_beta                 76.24(2)
_cell_angle_gamma                89.39(2)
_cell_formula_units_Z            2
_cell_length_a                   7.011(2)
_cell_length_b                   7.196(2)
_cell_length_c                   12.907(3)
_cell_measurement_temperature    293(2)
_cell_volume                     632.4(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.275
_cod_original_formula_sum        'Ag0.50 Nb2 P Rb0.38 S10'
_cod_database_code               2014620
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Rb -0.0544(3) 0.5002(3) 0.5586(2) 0.0402(8) Uani d P 0.375(3) . . Rb
Ag 1.0000 0.5000 0.0000 0.0347(2) Uani d S 1 . . Ag
Nb1 0.49589(8) 0.93137(8) 0.10676(4) 0.00803(12) Uani d . 1 . . Nb
Nb2 0.49685(8) 0.93155(8) 0.39517(4) 0.00881(13) Uani d . 1 . . Nb
P 0.7111(2) 0.6092(2) 0.22446(12) 0.0111(3) Uani d . 1 . . P
S1 0.7630(2) 0.8943(2) 0.21626(12) 0.0101(3) Uani d . 1 . . S
S2 0.2395(2) 0.8880(2) 0.28389(12) 0.0117(3) Uani d . 1 . . S
S3 0.2178(2) 1.0877(2) 0.52166(12) 0.0129(3) Uani d . 1 . . S
S4 0.3680(2) 1.1456(2) 0.26670(12) 0.0112(3) Uani d . 1 . . S
S5 0.2143(2) 1.0836(2) 0.05000(12) 0.0114(3) Uani d . 1 . . S
S6 0.2816(2) 0.8231(2) -0.00983(12) 0.0118(3) Uani d . 1 . . S
S7 0.2749(2) 0.8263(2) 0.56869(12) 0.0136(3) Uani d . 1 . . S
S8 0.5503(2) 0.5760(2) 0.37779(12) 0.0146(3) Uani d . 1 . . S
S9 0.5440(2) 0.5765(2) 0.11582(13) 0.0136(3) Uani d . 1 . . S
S10 0.9571(3) 0.4536(2) 0.19405(13) 0.0181(4) Uani d . 1 . . S
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
Rb Rb 2_566 1.524(5) no
Rb S8 2_566 3.426(3) no
Rb S7 . 3.334(3) no
Rb S3 2_576 3.409(3) no
Rb S7 2_566 3.459(3) no
Rb S10 2_666 3.439(3) no
Rb S2 2_566 3.514(3) no
Rb S3 1_545 3.486(3) no
Rb S4 2_576 3.746(3) no
Rb S8 2_666 3.847(3) no
Ag S10 . 2.4707(18) yes
Ag S10 2_765 2.4707(18) yes
Ag S6 1_655 3.0484(17) yes
Ag S6 2_665 3.0484(17) yes
Ag S9 . 3.2343(19) yes
Ag S9 2_765 3.2343(19) yes
Ag S5 1_645 3.4618(18) no
Ag S5 2_675 3.4618(18) no
Nb1 S6 2_675 2.4926(18) yes
Nb1 S6 . 2.5000(17) yes
Nb1 S5 . 2.5027(17) yes
Nb1 S5 2_675 2.5055(18) yes
Nb1 S4 . 2.5663(17) yes
Nb1 S2 . 2.5689(18) yes
Nb1 S9 . 2.5779(18) yes
Nb1 S1 . 2.6112(17) yes
Nb2 S3 2_676 2.4875(17) yes
Nb2 S3 . 2.4942(18) yes
Nb2 S7 2_676 2.4988(18) yes
Nb2 S7 . 2.5197(18) yes
Nb2 S4 . 2.5646(17) yes
Nb2 S2 . 2.5824(17) yes
Nb2 S8 . 2.5861(18) yes
Nb2 S1 . 2.6147(18) yes
Nb1 Nb1 2_675 2.9075(13) yes
Nb2 Nb2 2_676 2.8981(13) yes
P S10 . 2.007(2) yes
P S8 . 2.045(2) yes
P S9 . 2.046(2) yes
P S1 . 2.084(2) yes
S2 S4 . 2.056(2) yes
S5 S6 . 2.041(2) yes
S3 S7 . 2.037(2) yes
