data_global _chemical_name_mineral 'Schreibersite' loop_ _publ_author_name 'Skala R' 'Cisarova I' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 31 _journal_year 2005 _journal_page_first 721 _journal_page_last 732 _publ_section_title ; Crystal structure of meteoritic schreibersites: determination of absolute structure Sample: Carlton ; _database_code_amcsd 0008925 _chemical_formula_sum '(Fe2.07 Ni.93) P' _cell_length_a 9.0575 _cell_length_b 9.0575 _cell_length_c 4.4622 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 366.071 _exptl_crystal_density_diffrn 7.300 _symmetry_space_group_name_H-M 'I -4' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Fe1 0.10740 0.92110 0.23060 0.90000 0.01560 Ni1 0.10740 0.92110 0.23060 0.10000 0.01560 Fe2 0.03290 0.63900 0.98170 0.86000 0.01460 Ni2 0.03290 0.63900 0.98170 0.14000 0.01460 Fe3 0.21890 0.83020 0.75000 0.31000 0.01590 Ni3 0.21890 0.83020 0.75000 0.69000 0.01590 P 0.04790 0.70800 0.48630 1.00000 0.01550 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 Fe1 0.01460 0.01580 0.01660 0.00060 -0.00130 0.00010 Ni1 0.01460 0.01580 0.01660 0.00060 -0.00130 0.00010 Fe2 0.01370 0.01390 0.01610 -0.00030 0.00120 0.00010 Ni2 0.01370 0.01390 0.01610 -0.00030 0.00120 0.00010 Fe3 0.01590 0.01470 0.01720 0.00120 0.00060 -0.00020 Ni3 0.01590 0.01470 0.01720 0.00120 0.00060 -0.00020 P 0.01470 0.01500 0.01700 0.00150 0.00050 -0.00150