#------------------------------------------------------------------------------
#$Date: 2018-08-21 09:35:31 +0300 (Tue, 21 Aug 2018) $
#$Revision: 210017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/27/4002762.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_4002762
loop_
_publ_author_name
'Zhu, Zhuoying'
'Chu, Iek-Heng'
'Ong, Shyue Ping'
_publ_section_title
;
 Li3Y(PS4)2 and Li5PS4Cl2: New Lithium Superionic Conductors Predicted
 from Silver Thiophosphates using Efficiently Tiered Ab Initio Molecular
 Dynamics Simulations
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2474
_journal_paper_doi               10.1021/acs.chemmater.6b04049
_journal_volume                  29
_journal_year                    2017
_chemical_formula_structural     Li3Y(PS4)2
_chemical_formula_sum            'Li12 P8 S32 Y4'
_space_group_IT_number           1
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 122.34621952
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            4
_cell_length_a                   17.10219510
_cell_length_b                   9.28947666
_cell_length_c                   9.14051850
_cell_volume                     1226.828
_cod_data_source_file            LYPS.cif
_cod_data_source_block           Li3Y(PS4)2
_cod_original_cell_volume        1226.82756023
_cod_original_formula_sum        'Li12 Y4 P8 S32'
_cod_database_code               4002762
_cod_struct_determination_method theoretical
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li1 1 0.500000 0.914184 0.750000 1
Li Li2 1 0.500000 0.085816 0.250000 1
Li Li3 1 -0.000000 0.414184 0.750000 1
Li Li4 1 -0.000000 0.585816 0.250000 1
Li Li5 1 0.158357 0.618393 0.780996 1
Li Li6 1 0.841643 0.618393 0.719004 1
Li Li7 1 0.841643 0.381607 0.219004 1
Li Li8 1 0.158357 0.381607 0.280996 1
Li Li9 1 0.658357 0.118393 0.780996 1
Li Li10 1 0.341643 0.118393 0.719004 1
Li Li11 1 0.341643 0.881607 0.219004 1
Li Li12 1 0.658357 0.881607 0.280996 1
Y Y13 1 0.500000 0.533240 0.750000 1
Y Y14 1 0.500000 0.466760 0.250000 1
Y Y15 1 -0.000000 0.033240 0.750000 1
Y Y16 1 -0.000000 0.966760 0.250000 1
P P17 1 0.097129 0.751674 0.064897 1
P P18 1 0.902871 0.751674 0.435103 1
P P19 1 0.902871 0.248326 0.935103 1
P P20 1 0.097129 0.248326 0.564897 1
P P21 1 0.597129 0.251674 0.064897 1
P P22 1 0.402871 0.251674 0.435103 1
P P23 1 0.402871 0.748326 0.935103 1
P P24 1 0.597129 0.748326 0.564897 1
S S25 1 0.131627 0.754472 0.316918 1
S S26 1 0.868373 0.754472 0.183082 1
S S27 1 0.868373 0.245528 0.683082 1
S S28 1 0.131627 0.245528 0.816918 1
S S29 1 0.631627 0.254472 0.316918 1
S S30 1 0.368373 0.254472 0.183082 1
S S31 1 0.368373 0.745528 0.683082 1
S S32 1 0.631627 0.745528 0.816918 1
S S33 1 0.040335 0.819490 0.578767 1
S S34 1 0.959665 0.819490 0.921233 1
S S35 1 0.959665 0.180510 0.421233 1
S S36 1 0.040335 0.180510 0.078767 1
S S37 1 0.540335 0.319490 0.578767 1
S S38 1 0.459665 0.319490 0.921233 1
S S39 1 0.459665 0.680510 0.421233 1
S S40 1 0.540335 0.680510 0.078767 1
S S41 1 0.168844 0.902260 0.019430 1
S S42 1 0.831156 0.902260 0.480570 1
S S43 1 0.831156 0.097740 0.980570 1
S S44 1 0.168844 0.097740 0.519430 1
S S45 1 0.668844 0.402260 0.019430 1
S S46 1 0.331156 0.402260 0.480570 1
S S47 1 0.331156 0.597740 0.980570 1
S S48 1 0.668844 0.597740 0.519430 1
S S49 1 0.381860 0.950698 0.996061 1
S S50 1 0.618140 0.950698 0.503939 1
S S51 1 0.618140 0.049302 0.003939 1
S S52 1 0.381860 0.049302 0.496061 1
S S53 1 0.881860 0.450698 0.996061 1
S S54 1 0.118140 0.450698 0.503939 1
S S55 1 0.118140 0.549302 0.003939 1
S S56 1 0.881860 0.549302 0.496061 1
