#------------------------------------------------------------------------------
#$Date: 2020-07-30 10:49:49 +0300 (Thu, 30 Jul 2020) $
#$Revision: 254669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/27/4002772.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_4002772
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     CaMg(SiN2)2
_chemical_formula_sum            'Ca2 Mg2 N8 Si4'
_space_group_IT_number           7
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 126.64705904
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            2
_cell_length_a                   5.13904629
_cell_length_b                   5.33546610
_cell_length_c                   8.59540664
_cell_volume                     189.092
_cod_data_source_file            18.cif
_cod_data_source_block           CaMg(SiN2)2
_cod_original_cell_volume        189.091933056
_cod_original_sg_symbol_H-M      Pc
_cod_original_formula_sum        'Ca2 Mg2 Si4 N8'
_cod_database_code               4002772
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '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 2 0.976448 0.178428 0.496049 1
Mg Mg2 2 0.244908 0.337160 0.251435 1
Si Si3 2 0.501733 0.195148 0.999071 1
Si Si4 2 0.750729 0.321218 0.748474 1
N N5 2 0.133483 0.306318 0.797332 1
N N6 2 0.483898 0.132946 0.534654 1
N N7 2 0.601443 0.370519 0.199437 1
N N8 2 0.805356 0.240544 0.965547 1
_cod_struct_determination_method theoretical
