data_global _amcsd_formula_title 'Ca3 Ga2 N4' loop_ _publ_author_name 'Clarke S' 'DiSalvo F' _journal_name_full 'Journal of Alloys and Compounds' _journal_volume 274 _journal_year 1998 _journal_page_first 118 _journal_page_last 121 _publ_section_title ; Synthesis and structure of $-beta-(Ca3 Ga2 N4), a ternary nitride with two interpenetrating three dimensional nets _cod_database_code 1005049 ; _database_code_amcsd 0012816 _chemical_formula_sum 'Ga2 Ca3 N4' _cell_length_a 11.210 _cell_length_b 11.210 _cell_length_c 15.914 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1999.818 _exptl_crystal_density_diffrn 4.194 _symmetry_space_group_name_H-M 'I 41/a c d' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/4-y,3/4-x,3/4+z' '3/4-y,1/4-x,1/4+z' '1/4+y,3/4+x,3/4-z' '3/4+y,1/4+x,1/4-z' '1/4+y,3/4-x,1/4-z' '3/4+y,1/4-x,3/4-z' '1/4-y,3/4+x,1/4+z' '3/4-y,1/4+x,3/4+z' '1/2+x,-y,z' '+x,1/2-y,1/2+z' '1/2-x,y,-z' '-x,1/2+y,1/2-z' '1/2+x,y,1/2-z' '+x,1/2+y,-z' '1/2-x,-y,1/2+z' '-x,1/2-y,+z' '1/4+y,1/4+x,1/4+z' '3/4+y,3/4+x,3/4+z' '1/4-y,1/4-x,1/4-z' '3/4-y,3/4-x,3/4-z' '1/4-y,1/4+x,3/4-z' '3/4-y,3/4+x,1/4-z' '1/4+y,1/4-x,3/4+z' '3/4+y,3/4-x,1/4+z' '-x,y,1/2+z' '1/2-x,1/2+y,+z' 'x,-y,1/2-z' '1/2+x,1/2-y,-z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga1 0.41834 0.12561 0.18705 1.00000 Ca1 0.13910 0.09120 0.03700 0.31000 Ca2 0.12070 0.08650 0.00990 0.69000 Ca3 0.11410 0.36410 0.12500 1.00000 N1 0.28930 0.21400 0.12970 1.00000 N2 0.33300 0.00000 0.25000 1.00000 N3 0.00000 0.25000 0.01330 1.00000 loop_ _atom_site_aniso_label _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 Ga1 0.00730 0.00660 0.00520 -0.00020 0.00100 0.00010 Ca1 0.01600 0.01300 0.01800 0.00200 0.00100 -0.00200 Ca2 0.01600 0.01500 0.01900 0.00500 0.00300 0.00200 Ca3 0.00990 0.00990 0.00730 -0.00070 -0.00030 0.00030 N1 0.01400 0.01300 0.01600 0.00000 -0.00200 0.00300 N2 0.00700 0.00600 0.00500 0.00000 0.00000 0.00000 N3 0.01000 0.01000 0.00800 0.00000 0.00000 0.00000