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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/11/8101137.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_8101137
loop_
_publ_author_name
'Gardberg, Anna S.'
'Ibers, James A.'
_publ_section_title
;
Crystal structure of hexapraseodymium dititanium septasulfide hexaoxide, 
Pr₆Ti₂S₇O₆
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              491
_journal_page_last               492
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'Pr6 Ti2 S7 O6'
_chemical_formula_sum            'O6 Pr6 S7 Ti2'
_chemical_formula_weight         1261.68
_chemical_name_common
;
Praseodymium titanium oxysulfide
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.951(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9441(17)
_cell_length_b                   3.9746(6)
_cell_length_c                   16.327(2)
_cell_measurement_temperature    153(2)
_cell_volume                     767.6(2)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    5.459
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               8101137
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.02967(6) 0.2500 0.62158(5) 0.01526(19) Uani 1 2 d S . .
Pr2 Pr 0.06186(6) 0.2500 0.89181(5) 0.01063(17) Uani 1 2 d S . .
Pr3 Pr 0.40749(6) 0.2500 0.88264(4) 0.00857(16) Uani 1 2 d S . .
Pr4 Pr 0.47591(6) 0.2500 0.28938(4) 0.00883(17) Uani 1 2 d S . .
Pr5 Pr 0.67449(6) 0.2500 0.52643(4) 0.00942(17) Uani 1 2 d S . .
Pr6 Pr 0.71887(6) 0.2500 0.87687(5) 0.01093(17) Uani 1 2 d S . .
Ti1 Ti 0.2042(2) 0.2500 0.31211(17) 0.0316(8) Uani 1 2 d S . .
Ti2 Ti 0.7766(2) 0.2500 0.23462(16) 0.0202(6) Uani 1 2 d S . .
S1 S 0.0993(3) 0.2500 0.0682(2) 0.0100(6) Uani 1 2 d S . .
S2 S 0.1146(3) 0.2500 0.4601(2) 0.0147(7) Uani 1 2 d S . .
S3 S 0.4212(2) 0.2500 0.0603(2) 0.0091(6) Uani 1 2 d S . .
S4 S 0.4484(3) 0.2500 0.5814(2) 0.0097(6) Uani 1 2 d S . .
S5 S 0.7689(2) 0.2500 0.0717(2) 0.0099(6) Uani 1 2 d S . .
S6 S 0.7936(3) 0.2500 0.3756(2) 0.0149(7) Uani 1 2 d S . .
S7 S 0.9937(3) 0.2500 0.2465(2) 0.0294(10) Uani 1 2 d S . .
O1 O 0.2052(7) 0.2500 0.7792(6) 0.0118(19) Uiso 1 2 d S . .
O2 O 0.2750(9) 0.2500 0.2231(7) 0.027(3) Uiso 1 2 d S . .
O3 O 0.3326(7) 0.2500 0.3868(5) 0.0100(18) Uiso 1 2 d S . .
O4 O 0.5469(7) 0.2500 0.7864(6) 0.0112(19) Uani 1 2 d S . .
O5 O 0.6264(7) 0.2500 0.2100(6) 0.013(2) Uani 1 2 d S . .
O6 O 0.8258(11) 0.2500 0.6857(8) 0.045(3) Uiso 1 2 d S . .
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
Pr1 O6 2.780(13) 1_455 ?
Pr1 S2 2.839(2) 3_556 ?
Pr1 S2 2.839(2) 3_566 ?
Pr1 S6 2.895(2) 3_666 ?
Pr1 S6 2.895(2) 3_656 ?
Pr1 S2 2.954(4) . ?
Pr1 S7 2.972(3) 3_666 ?
Pr1 S7 2.972(3) 3_656 ?
Pr1 Ti2 3.649(2) 3_666 ?
Pr1 Ti2 3.649(2) 3_656 ?
Pr1 Ti1 3.709(2) 3_556 ?
Pr1 Ti1 3.709(2) 3_566 ?
Pr2 O1 2.680(9) . ?
Pr2 S5 2.838(2) 3_666 ?
Pr2 S5 2.838(2) 3_656 ?
Pr2 S1 2.853(3) 1_556 ?
Pr2 S1 2.903(2) 3_556 ?
Pr2 S1 2.903(2) 3_566 ?
Pr2 S7 3.012(3) 3_656 ?
Pr2 S7 3.012(3) 3_666 ?
Pr2 Ti2 3.610(2) 3_656 ?
Pr2 Ti2 3.610(2) 3_666 ?
Pr2 Pr2 3.9746(6) 1_565 ?
Pr2 Pr2 3.9746(6) 1_545 ?
Pr3 O4 2.443(9) . ?
Pr3 O5 2.496(6) 3_656 ?
Pr3 O5 2.496(6) 3_666 ?
Pr3 O1 2.750(9) . ?
Pr3 S3 2.882(3) 1_556 ?
Pr3 S3 2.911(2) 3_666 ?
Pr3 S3 2.911(2) 3_656 ?
Pr3 S5 3.063(2) 3_656 ?
Pr3 S5 3.063(2) 3_666 ?
Pr3 Ti2 3.359(2) 3_656 ?
Pr3 Ti2 3.359(2) 3_666 ?
Pr3 Pr6 3.7335(11) . ?
Pr4 O4 2.337(5) 3_656 ?
Pr4 O4 2.337(5) 3_666 ?
Pr4 O5 2.357(8) . ?
Pr4 O2 2.493(11) . ?
Pr4 O3 2.493(8) . ?
Pr4 S4 2.948(2) 3_666 ?
Pr4 S4 2.948(2) 3_656 ?
Pr4 Ti1 3.318(3) . ?
Pr4 Pr3 3.8547(9) 3_656 ?
Pr4 Pr3 3.8547(9) 3_666 ?
Pr4 Pr6 3.8707(9) 3_656 ?
Pr4 Pr6 3.8707(9) 3_666 ?
Pr5 O3 2.449(5) 3_666 ?
Pr5 O3 2.449(5) 3_656 ?
Pr5 S4 2.913(2) 3_656 ?
Pr5 S4 2.913(2) 3_666 ?
Pr5 O6 2.955(14) . ?
Pr5 S4 2.961(3) . ?
Pr5 S6 3.010(3) . ?
Pr5 S2 3.192(3) 3_666 ?
Pr5 S2 3.192(3) 3_656 ?
Pr5 Ti1 3.456(2) 3_666 ?
Pr5 Ti1 3.456(2) 3_656 ?
Pr5 Pr5 3.9746(6) 1_545 ?
Pr6 O4 2.358(9) . ?
Pr6 O2 2.579(7) 3_656 ?
Pr6 O2 2.579(7) 3_666 ?
Pr6 S3 2.877(2) 3_656 ?
Pr6 S3 2.877(2) 3_666 ?
Pr6 S1 2.988(2) 3_666 ?
Pr6 S1 2.988(2) 3_656 ?
Pr6 S5 3.155(3) 1_556 ?
Pr6 Pr4 3.8707(9) 3_656 ?
Pr6 Pr4 3.8707(9) 3_666 ?
Pr6 Pr6 3.9746(6) 1_545 ?
Ti1 O2 1.780(11) . ?
Ti1 O3 1.823(9) . ?
Ti1 O6 2.021(2) 3_656 ?
Ti1 O6 2.021(2) 3_666 ?
Ti1 S7 2.592(4) 1_455 ?
Ti1 S2 2.774(4) . ?
Ti1 Pr5 3.456(2) 3_666 ?
Ti1 Pr5 3.456(2) 3_656 ?
Ti1 Pr1 3.709(2) 3_556 ?
Ti1 Pr1 3.709(2) 3_566 ?
Ti2 O5 1.783(9) . ?
Ti2 O1 2.0152(16) 3_666 ?
Ti2 O1 2.0152(15) 3_656 ?
Ti2 S6 2.282(4) . ?
Ti2 S7 2.574(4) . ?
Ti2 S5 2.648(4) . ?
Ti2 Pr3 3.359(2) 3_656 ?
Ti2 Pr3 3.359(2) 3_666 ?
Ti2 Pr2 3.610(2) 3_666 ?
Ti2 Pr2 3.610(2) 3_656 ?
Ti2 Pr1 3.649(2) 3_666 ?
Ti2 Pr1 3.649(2) 3_656 ?
S1 Pr2 2.853(3) 1_554 ?
S1 Pr2 2.903(2) 3_556 ?
S1 Pr2 2.903(2) 3_566 ?
S1 Pr6 2.988(2) 3_666 ?
S1 Pr6 2.988(2) 3_656 ?
S2 Pr1 2.839(2) 3_556 ?
S2 Pr1 2.839(2) 3_566 ?
S2 Pr5 3.192(3) 3_666 ?
S2 Pr5 3.192(3) 3_656 ?
S3 Pr6 2.877(2) 3_656 ?
S3 Pr6 2.877(2) 3_666 ?
S3 Pr3 2.882(3) 1_554 ?
S3 Pr3 2.911(2) 3_666 ?
S3 Pr3 2.911(2) 3_656 ?
S4 Pr5 2.913(2) 3_656 ?
S4 Pr5 2.913(2) 3_666 ?
S4 Pr4 2.948(2) 3_666 ?
S4 Pr4 2.948(2) 3_656 ?
S5 Pr2 2.838(2) 3_666 ?
S5 Pr2 2.838(2) 3_656 ?
S5 Pr3 3.063(2) 3_656 ?
S5 Pr3 3.063(2) 3_666 ?
S5 Pr6 3.155(3) 1_554 ?
S6 Pr1 2.895(2) 3_666 ?
S6 Pr1 2.895(2) 3_656 ?
S7 Ti1 2.592(4) 1_655 ?
S7 Pr1 2.972(3) 3_666 ?
S7 Pr1 2.972(3) 3_656 ?
S7 Pr2 3.012(3) 3_656 ?
S7 Pr2 3.012(3) 3_666 ?
O1 Ti2 2.0152(16) 3_666 ?
O1 Ti2 2.0152(16) 3_656 ?
O2 Pr6 2.579(7) 3_656 ?
O2 Pr6 2.579(7) 3_666 ?
O3 Pr5 2.449(5) 3_666 ?
O3 Pr5 2.449(5) 3_656 ?
O4 Pr4 2.337(5) 3_656 ?
O4 Pr4 2.337(5) 3_666 ?
O5 Pr3 2.496(6) 3_656 ?
O5 Pr3 2.496(6) 3_666 ?
O6 Ti1 2.021(2) 3_656 ?
O6 Ti1 2.021(2) 3_666 ?
O6 Pr1 2.780(13) 1_655 ?
