#------------------------------------------------------------------------------
#$Date: 2018-08-21 09:35:31 +0300 (Tue, 21 Aug 2018) $
#$Revision: 210017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/27/4002763.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_4002763
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     Li5P(S2Cl)2
_chemical_formula_sum            'Cl4 Li10 P2 S8'
_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                 90.00000000
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            2
_cell_length_a                   7.21208999
_cell_length_b                   10.49427605
_cell_length_c                   6.02392568
_cell_volume                     455.925
_cod_data_source_file            LPSCl.cif
_cod_data_source_block           Li5P(S2Cl)2
_cod_original_cell_volume        455.924810475
_cod_original_formula_sum        'Li10 P2 S8 Cl4'
_cod_database_code               4002763
_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 0.245254 0.807528 0.890200 1
Li Li2 1 0.754746 0.192472 0.890200 1
Li Li3 1 0.754746 0.807528 0.890200 1
Li Li4 1 0.245254 0.192472 0.890200 1
Li Li5 1 0.245254 0.307528 0.390200 1
Li Li6 1 0.754746 0.692472 0.390200 1
Li Li7 1 0.754746 0.307528 0.390200 1
Li Li8 1 0.245254 0.692472 0.390200 1
Li Li9 1 0.500000 0.000000 0.375007 1
Li Li10 1 0.500000 0.500000 0.875007 1
P P11 1 0.000000 0.000000 0.438814 1
P P12 1 0.000000 0.500000 0.938814 1
S S13 1 0.000000 0.840230 0.237864 1
S S14 1 0.000000 0.159770 0.237864 1
S S15 1 0.000000 0.340230 0.737864 1
S S16 1 0.000000 0.659770 0.737864 1
S S17 1 0.233545 0.000000 0.637097 1
S S18 1 0.766455 0.000000 0.637097 1
S S19 1 0.233545 0.500000 0.137097 1
S S20 1 0.766455 0.500000 0.137097 1
Cl Cl21 1 0.500000 0.676714 0.640822 1
Cl Cl22 1 0.500000 0.323286 0.640822 1
Cl Cl23 1 0.500000 0.176714 0.140822 1
Cl Cl24 1 0.500000 0.823286 0.140822 1
