#------------------------------------------------------------------------------
#$Date: 2020-08-23 07:51:55 +0300 (Sun, 23 Aug 2020) $
#$Revision: 255591 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/88/1558898.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_1558898
loop_
_publ_author_name
'Bertschler, E.-M.'
'Dietrich, C.'
'Leichtweib, T.'
'Janek, J.'
'Schnick, W.'
_publ_section_title
;
 Li+ ion conductors with adamantane-type nitridophosphate anions
 beta-Li10P4N10 and Li13P4N10X3 with X = Cl, Br
;
_journal_name_full               'Chemistry A European Journal'
_journal_page_first              196
_journal_page_last               205
_journal_paper_doi               10.1002/chem.201704305
_journal_volume                  24
_journal_year                    2018
_chemical_formula_sum            'Li10 N10 P4'
_chemical_name_common            beta-Li10P4N10
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            6
_cell_length_a                   8.71929(8)
_cell_length_b                   8.71929(8)
_cell_length_c                   21.4656(2)
_cell_volume                     1413.31(2)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Li10P4N10-beta.cif
_cod_data_source_block           Li10P4N10-beta
_cod_original_cell_volume        1413.304910
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        'Li10 P4 N10'
_cod_database_code               1558898
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 x+2/3,y+1/3,z+1/3
5 -y+2/3,x-y+1/3,z+1/3
6 -x+y+2/3,-x+1/3,z+1/3
7 x+1/3,y+2/3,z+2/3
8 -y+1/3,x-y+2/3,z+2/3
9 -x+y+1/3,-x+2/3,z+2/3
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_U_iso_or_equiv
_atom_site_type_symbol
P1 1.0 0.000000 0.000000 0.89345 Uiso 0.0074(2) P
P2 1.0 0.8866(5) 0.4372(5) 0.3365(5) Uiso 0.0074(2) P
P3 1.0 0.000000 0.000000 0.3066(2) Uiso 0.0074(2) P
P4 1.0 0.1180(5) 0.5558(7) 0.8635(5) Uiso 0.0074(2) P
N1 1.0 0.131(2) 0.574(2) 0.6921(8) Uiso 0.0043(5) N
N2 1.0 0.864(2) 0.4198(14) 0.2567(8) Uiso 0.0043(5) N
N3 1.0 0.000000 0.000000 0.8182(14) Uiso 0.0043(5) N
N4 1.0 0.892(2) 0.789(2) 0.1743(8) Uiso 0.0043(5) N
N5 1.0 0.778(2) 0.240(2) 0.6098(9) Uiso 0.0043(5) N
N6 1.0 0.666667 0.333333 0.7130(13) Uiso 0.0043(5) N
N7 1.0 0.8900(12) 0.1491(10) 0.5074(8) Uiso 0.0043(5) N
N8 1.0 0.1364(13) 0.8921(11) 0.6913(7) Uiso 0.0043(5) N
Li1 1.0 0.905(3) 0.159(3) 0.4168(11) Uiso 0.0199(18) Li
Li2 1.0 0.850(4) 0.173(6) 0.2720(12) Uiso 0.0199(18) Li
Li3 1.0 0.333333 0.666667 0.140(2) Uiso 0.0199(18) Li
Li4 1.0 0.785(3) 0.211(4) 0.1305(10) Uiso 0.0199(18) Li
Li5 1.0 0.155(3) 0.805(2) 0.3556(9) Uiso 0.0199(18) Li
Li6 1.0 0.787(3) 0.191(4) 0.8688(9) Uiso 0.0199(18) Li
Li7 1.0 0.000000 0.000000 0.7137(14) Uiso 0.0199(18) Li
Li8 1.0 0.000000 0.000000 0.101(5) Uiso 0.0199(18) Li
Li9 0.6666 0.212(4) 0.018(6) 0.6158(14) Uiso 0.049(11) Li
