#------------------------------------------------------------------------------
#$Date: 2018-07-07 03:59:37 +0200 (Sat 07 de Jul de 2018) $
#$Revision: 208902 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/06/1010635.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_1010635
loop_
_publ_author_name
'Stackelberg, M von'
'Schnorrenberg, E'
'Paulus, R'
'Spiess, K F'
_publ_section_title
;
Untersuchungen am Aluminiumcarbid Al₄ C₃ und Aluminiumcarbonitrid
Al₅ C₃ N
;
_journal_coden_ASTM              ZPCAAI
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie, Abteilung A: Chemische
Thermodynamik, Kinetik, Elektrochemie, Eigenschaftslehre
;
_journal_page_first              127
_journal_page_last               153
_journal_volume                  175
_journal_year                    1935
_chemical_formula_structural     'Al5 C3 N'
_chemical_formula_sum            'C3 Al5 N'
_chemical_name_systematic        'Pentaaluminium tricarbide nitride'
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.28
_cell_length_b                   3.28
_cell_length_c                   21.55
_cell_volume                     200.8
_cod_depositor_comments
;
 Correcting the summary chemical formula by changing it from 'Al5 N'
 to 'C3 Al5 N'.

 Antanas Vaitkus,
 2018-07-07
;
_cod_database_code               1010635
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 2 a 0. 0. 0.15 1. 0 d
Al2 Al3+ 2 b 0.3333 0.6667 0.0444 1. 0 d
Al3 Al3+ 2 b 0.3333 0.6667 0.4556 1. 0 d
Al4 Al3+ 2 a 0. 0. 0.3444 1. 0 d
Al5 Al3+ 2 b 0.3333 0.6667 0.2403 1. 0 d
C1 C4- 2 b 0.3333 0.6667 0.1333 1. 0 d
C2 C4- 2 a 0. 0. 0.0014 1. 0 d
C3 C4- 2 b 0.3333 0.6667 0.3694 1. 0 d
N1 N3- 2 a 0. 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
C4- -4.000
N3- -3.000
