#------------------------------------------------------------------------------
#$Date: 2016-11-05 12:09:47 +0200 (Sat, 05 Nov 2016) $
#$Revision: 187862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/44/1544499.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_1544499
loop_
_publ_author_name
'Iwata, T.'
'Hattori, E.'
'Sugiura, K.'
'Hashimoto, S.'
'Nakano, H.'
'Fukuda, K.'
_publ_section_title
;
 Syntheses and crystal structures of Si-bearing layered carbides ZrAl8C7
 and ZrAl4C4
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              37
_journal_page_last               41
_journal_volume                  117
_journal_year                    2009
_chemical_formula_sum            'C4 Al3.84 Si0.16 Zr'
_chemical_name_common            (ZrC)[Al0.96Si0.04]4C3
_space_group_IT_number           156
_space_group_name_H-M_alt        'P 3 m 1'
_symmetry_space_group_name_Hall  'P 3 -2"'
_symmetry_space_group_name_H-M   'P 3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.32349(1)
_cell_length_b                   3.32349(1)
_cell_length_c                   21.99241(7)
_cell_volume                     210.3741(11)
_cod_data_source_file            ZrAl4C4.cif
_cod_data_source_block           ZrAl3.84Si0.16C4
_cod_original_formula_sum        'Zr Al3.84 Si0.16 C4'
_cod_database_code               1544499
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
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
Zr1 1.0 0.666667 0.333333 0.6824(9) Biso 0.610000 Zr
Zr2 1.0 0.333333 0.666667 0.8031(9) Biso 0.610000 Zr
T1 0.9600 0.666667 0.333333 0.0122(10) Biso 0.900000 Al
T1 0.0400 0.666667 0.333333 0.0122(10) Biso 0.900000 Si
T2 0.9600 0.666667 0.333333 0.1976(13) Biso 0.900000 Al
T2 0.0400 0.666667 0.333333 0.1976(13) Biso 0.900000 Si
T3 0.9600 0.333333 0.666667 0.2889(13) Biso 0.600000 Al
T3 0.0400 0.333333 0.666667 0.2889(13) Biso 0.600000 Si
T4 0.9600 0.333333 0.666667 0.4829(10) Biso 1.000000 Al
T4 0.0400 0.333333 0.666667 0.4829(10) Biso 1.000000 Si
T5 0.9600 0.000000 0.000000 0.0930(11) Biso 0.900000 Al
T5 0.0400 0.000000 0.000000 0.0930(11) Biso 0.900000 Si
T6 0.9600 0.000000 0.000000 0.3938(11) Biso 0.800000 Al
T6 0.0400 0.000000 0.000000 0.3938(11) Biso 0.800000 Si
T7 0.9600 0.000000 0.000000 0.5812(10) Biso 0.700000 Al
T7 0.0400 0.000000 0.000000 0.5812(10) Biso 0.700000 Si
T8 0.9600 0.000000 0.000000 0.9089(11) Biso 0.700000 Al
T8 0.0400 0.000000 0.000000 0.9089(11) Biso 0.700000 Si
C1 1.0 0.666667 0.333333 0.1069(13) Biso 0.670000 C
C2 1.0 0.666667 0.333333 0.8754(10) Biso 0.670000 C
C3 1.0 0.333333 0.666667 0.3729(13) Biso 0.670000 C
C4 1.0 0.333333 0.666667 0.6223(9) Biso 0.670000 C
C5 1.0 0.000000 0.000000 0.000000 Biso 0.670000 C
C6 1.0 0.000000 0.000000 0.2458(15) Biso 0.670000 C
C7 1.0 0.000000 0.000000 0.4911(4) Biso 0.670000 C
C8 1.0 0.000000 0.000000 0.7404(16) Biso 0.670000 C
