#------------------------------------------------------------------------------
#$Date: 2020-07-30 10:49:49 +0300 (Thu, 30 Jul 2020) $
#$Revision: 254669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/28/4002801.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_4002801
loop_
_publ_author_name
'Wang, Zhenbin'
'Chu, Iek-Heng'
'Zhou, Fei'
'Ong, Shyue Ping'
_publ_section_title
;
 Electronic Structure Descriptor for the Discovery of Narrow-Band
 Red-Emitting Phosphors
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4024
_journal_paper_doi               10.1021/acs.chemmater.6b01496
_journal_volume                  28
_journal_year                    2016
_chemical_formula_structural     Ca3(AlN2)2
_chemical_formula_sum            'Al8 Ca12 N16'
_space_group_IT_number           15
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 92.11171133
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            4
_cell_length_a                   10.61816044
_cell_length_b                   8.29632188
_cell_length_c                   5.54129190
_cell_volume                     487.810
_cod_data_source_file            49.cif
_cod_data_source_block           Ca3(AlN2)2
_cod_original_cell_volume        487.81018952
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'Ca12 Al8 N16'
_cod_database_code               4002801
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0 0 0 0 0 0
Al 0 0 0 0 0 0
N 0 0 0 0 0 0
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
Ca Ca1 8 0.115836 0.138070 0.547787 1
Ca Ca2 4 0.000000 0.399446 0.250000 1
Al Al3 8 0.204932 0.381276 0.911748 1
N N4 8 0.121807 0.181056 0.018114 1
N N5 8 0.163151 0.426224 0.581171 1
_cod_struct_determination_method theoretical
