#------------------------------------------------------------------------------
#$Date: 2023-11-15 13:40:42 +0100 (Wed 15 de Nov de 2023) $
#$Revision: 287615 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/03/1570310.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_1570310
loop_
_publ_author_name
'Homma, Kenji'
'Yonemura, Masao'
'Kobayashi, Takeshi'
'Nagao, Miki'
'Hirayama, Masaaki'
'Kanno, Ryoji'
_publ_section_title
;
 Crystal structure and phase transitions of the lithium ionic conductor
 Li3PS4
;
_journal_issue                   1
_journal_name_full               'Solid State Ionics'
_journal_page_first              53
_journal_page_last               58
_journal_paper_doi               10.1016/j.ssi.2010.10.001
_journal_volume                  182
_journal_year                    2011
_chemical_formula_sum            'Li3 P S4'
_chemical_formula_weight         180.037
_chemical_name_common            'Lithium tetrasulfidophosphate(V)'
_chemical_name_systematic        'Lithium tetrasulfidophosphate(V)'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   12.8190(5)
_cell_length_b                   8.2195(4)
_cell_length_c                   6.1236(2)
_cell_measurement_temperature    637
_cell_volume                     645.22(5)
_cod_data_source_file            beta-Li3PS4.cif
_cod_data_source_block           1
_cod_original_cell_volume        645.23(5)
_cod_database_code               1570310
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2, -y, z+1/2'
'x+1/2, y, -z+1/2'
'-x, y+1/2, -z'
'x, -y+1/2, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Li1 1.0 0.3562(9) 0.013(19) 0.439(2) Biso 7.7(2) Li
Li2 0.70(16) 0.000000 0.000000 0.500000 Biso 7.7(2) Li
Li3 0.30(16) 0.999(6) 0.250000 0.889(11) Biso 7.7(2) Li
P1 1.0 0.0872(2) 0.250000 0.1719(5) Biso 1.62(5) P
S1 1.0 0.1551(13) 0.0458(2) 0.2852(4) Biso 2.61(4) S
S2 1.0 0.9346(2) 0.250000 0.2574(7) Biso 2.61(4) S
S3 1.0 0.1068(2) 0.250000 0.8366(4) Biso 2.61(4) S
