#------------------------------------------------------------------------------
#$Date: 2020-07-30 10:49:49 +0300 (Thu, 30 Jul 2020) $
#$Revision: 254669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/27/4002770.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_4002770
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     Ca2Mg(SiN2)3
_chemical_formula_sum            'Ca16 Mg8 N48 Si24'
_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                 98.07650356
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            8
_cell_length_a                   8.54796155
_cell_length_b                   8.48306060
_cell_length_c                   15.52767074
_cell_volume                     1114.788
_cod_data_source_file            15.cif
_cod_data_source_block           Ca2Mg(SiN2)3
_cod_original_cell_volume        1114.78810455
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'Ca16 Mg8 Si24 N48'
_cod_database_code               4002770
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x, y, -z+1/2'
8 'x, -y, 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
Mg 0 0 0 0 0 0
Ca 0 0 0 0 0 0
Si 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 0.067646 0.326703 0.080149 1
Ca Ca2 8 0.153814 0.046986 0.420613 1
Mg Mg3 4 0.000000 0.063497 0.750000 1
Mg Mg4 4 0.000000 0.436140 0.250000 1
Si Si5 8 0.035777 0.313520 0.889212 1
Si Si6 8 0.214915 0.063922 0.612298 1
Si Si7 8 0.244064 0.313780 0.750002 1
N N8 8 0.058505 0.172511 0.548346 1
N N9 8 0.112983 0.422773 0.673697 1
N N10 8 0.125829 0.070980 0.176948 1
N N11 8 0.152993 0.203730 0.826779 1
N N12 8 0.161442 0.455408 0.951624 1
N N13 8 0.162544 0.301018 0.323350 1
_cod_struct_determination_method theoretical
