#------------------------------------------------------------------------------
#$Date: 2020-07-30 10:49:49 +0300 (Thu, 30 Jul 2020) $
#$Revision: 254669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/27/4002788.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_4002788
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     Ca5Mg3(SiN4)2
_chemical_formula_sum            'Ca20 Mg12 N32 Si8'
_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                 133.66970821
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            4
_cell_length_a                   15.02581370
_cell_length_b                   8.35720405
_cell_length_c                   10.44655876
_cell_volume                     948.877
_cod_data_source_file            37.cif
_cod_data_source_block           Ca5Mg3(SiN4)2
_cod_original_cell_volume        948.877440358
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'Ca20 Mg12 Si8 N32'
_cod_database_code               4002788
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x, -y, -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
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 0.102627 0.480986 0.973877 1
Ca Ca2 8 0.134428 0.250729 0.272171 1
Ca Ca3 4 0.000000 0.037961 0.750000 1
Mg Mg4 8 0.187601 0.989634 0.625464 1
Mg Mg5 4 0.250000 0.250000 0.000000 1
Si Si6 8 0.085648 0.762237 0.133418 1
N N7 8 0.072618 0.206528 0.990500 1
N N8 8 0.112694 0.220222 0.488812 1
N N9 8 0.129512 0.431101 0.742009 1
N N10 8 0.176937 0.083448 0.798530 1
_cod_struct_determination_method theoretical
