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#$Date: 2017-09-03 00:26:58 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200131 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/50/1005049.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_1005049
loop_
_publ_author_name
'Clarke, S. J.'
'DiSalvo, F. J.'
_publ_section_title
;
 Synthesis and structure of β-Ca₃Ga₂N₄, a ternary nitride with
 two interpenetrating three dimensional nets
;
_journal_coden_ASTM              JALCEU
_journal_issue                   1-2
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              118
_journal_page_last               121
_journal_paper_doi               10.1016/S0925-8388(98)00533-7
_journal_volume                  274
_journal_year                    1998
_chemical_formula_structural     'Ca3 Ga2 N4'
_chemical_formula_sum            'Ca3 Ga2 N4'
_chemical_name_systematic        'Tricalcium digallium tetranitride - β'
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   11.210(2)
_cell_length_b                   11.210(2)
_cell_length_c                   15.914(2)
_cell_volume                     1999.8
_refine_ls_R_factor_all          0.039
_cod_original_sg_symbol_H-M      'I 41/a c d Z'
_cod_database_code               1005049
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2+z
1/4+y,1/4+x,1/4+z
3/4-y,1/4+x,3/4+z
-x,-y,-z
x,-y,1/2-z
3/4-y,3/4-x,3/4-z
1/4+y,3/4-x,1/4-z
x,1/2-y,1/2+z
-x,1/2-y,z
1/4+y,1/4-x,3/4+z
3/4-y,1/4-x,1/4+z
-x,1/2+y,1/2-z
x,1/2+y,-z
3/4-y,3/4+x,1/4-z
1/4+y,3/4+x,3/4-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2+y,z
3/4+y,3/4+x,3/4+z
1/4-y,3/4+x,1/4+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2-y,-z
1/4-y,1/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/2+x,-y,z
1/2-x,-y,1/2+z
3/4+y,3/4-x,1/4+z
1/4-y,3/4-x,3/4+z
1/2-x,y,-z
1/2+x,y,1/2-z
1/4-y,1/4+x,3/4-z
3/4+y,1/4+x,1/4-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ga1 Ga3+ 32 g 0.41834(5) 0.12561(5) 0.18705(3) 1. 0 d
Ca1 Ca2+ 32 g 0.1391(9) 0.0912(7) 0.037(1) 0.31(3) 0 d
Ca2 Ca2+ 32 g 0.1207(5) 0.0865(3) 0.0099(6) 0.69(3) 0 d
Ca3 Ca2+ 16 f 0.1141(1) 0.3641(1) 0.125 1. 0 d
N1 N3- 32 g 0.2893(4) 0.2140(4) 0.1297(3) 1. 0 d
N2 N3- 16 e 0.3330(6) 0. 0.25 1. 0 d
N3 N3- 16 d 0. 0.25 0.0133(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga3+ 3.000
Ca2+ 2.000
N3- -3.000
