#------------------------------------------------------------------------------
#$Date: 2020-07-30 10:49:49 +0300 (Thu, 30 Jul 2020) $
#$Revision: 254669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/27/4002776.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_4002776
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            'Ca4 Mg4 N16 Si8'
_space_group_IT_number           33
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00000000
_cell_angle_beta                 90.00000000
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            4
_cell_length_a                   10.63982826
_cell_length_b                   5.22225098
_cell_length_c                   6.88689978
_cell_volume                     382.663
_cod_data_source_file            25.cif
_cod_data_source_block           CaMg(SiN2)2
_cod_original_cell_volume        382.662690843
_cod_original_sg_symbol_H-M      Pna2_1
_cod_original_formula_sum        'Ca4 Mg4 Si8 N16'
_cod_database_code               4002776
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y+1/2, z+1/2'
4 'x+1/2, -y+1/2, z'
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 4 0.159491 0.693889 0.384254 1
Mg Mg2 4 0.088607 0.192225 0.630866 1
Si Si3 4 0.091473 0.177941 0.132367 1
Si Si4 4 0.153373 0.680111 0.881572 1
N N5 4 0.069145 0.781210 0.679779 1
N N6 4 0.104898 0.849289 0.083713 1
N N7 4 0.128734 0.347692 0.916669 1
N N8 4 0.181754 0.235401 0.346781 1
_cod_struct_determination_method theoretical
