data_global _chemical_name_mineral 'Modderite' loop_ _publ_author_name 'Lyman P S' 'Prewitt C T' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 40 _journal_year 1984 _journal_page_first 14 _journal_page_last 20 _publ_section_title ; Room- and high-pressure crystal chemistry of CoAs and FeAs Note: anisoB's taken from ICSD Sample: Pnam refinement, P = .0001 GPa ; _database_code_amcsd 0009791 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Co As' _cell_length_a 5.2857 _cell_length_b 5.8675 _cell_length_c 3.4883 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 108.186 _exptl_crystal_density_diffrn 8.218 _symmetry_space_group_name_H-M 'P n a m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,y,1/2-z' '-x,-y,1/2+z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Co 0.00200 0.20020 0.25000 As 0.19960 0.58670 0.25000 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 Co 0.00425 0.00872 0.00432 0.00016 0.00000 0.00000 As 0.00495 0.00785 0.00185 0.00063 0.00000 0.00000