data_global _amcsd_formula_title 'D3.22 Fe0.366 Mn1.634 Zr' loop_ _publ_author_name 'Soubeyroux J' 'Pontonnier L' 'Miraglia S' 'Isnard O' 'Fruchart D' 'Akiba E' 'Hayakawa H' 'Fujitani S' 'Yonezu I' _journal_name_full 'Zeitschrift fur Physikalische Chemie' _journal_volume 179 _journal_year 1993 _journal_page_first 187 _journal_page_last 198 _publ_section_title ; Crystal structure and microstructure analysis of alloys Zr(Mn1-xMx)2Hy with M=V,Fe,Co,Ni,Al and their hydrides _cod_database_code 1008654 ; _database_code_amcsd 0016542 _chemical_formula_sum 'Zr (Mn1.634 Fe.366) D3.22' _cell_length_a 5.3935 _cell_length_b 5.3935 _cell_length_c 8.791 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 221.468 _exptl_crystal_density_diffrn 6.236 _symmetry_space_group_name_H-M 'P 63/m m c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-x+y,1/2+z' 'x,x-y,1/2-z' '-x+y,-x,1/2-z' 'x-y,x,1/2+z' '-y,-x,z' 'y,x,-z' 'y,-x+y,-z' '-y,x-y,z' 'x-y,-y,1/2+z' '-x+y,y,1/2-z' 'x,y,1/2-z' '-x,-y,1/2+z' 'x,x-y,z' '-x,-x+y,-z' 'x-y,x,-z' '-x+y,-x,z' 'y,x,1/2+z' '-y,-x,1/2-z' '-y,x-y,1/2-z' 'y,-x+y,1/2+z' '-x+y,y,z' 'x-y,-y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr1 0.33333 0.66667 0.43280 1.00000 Mn1 0.00000 0.00000 0.00000 0.84400 Fe1 0.00000 0.00000 0.00000 0.15600 Mn2 0.83300 0.66600 0.25000 0.80800 Fe2 0.83300 0.66600 0.25000 0.19200 D1 0.03800 0.31900 0.55800 0.21670 D2 0.45900 0.91800 0.62600 0.40670 D3 0.46700 0.93400 0.25000 0.40000 D4 0.19800 0.39600 0.25000 0.06670