data_global _chemical_name_mineral 'Westerveldite' 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: P = 4.36 GPa ; _database_code_amcsd 0009799 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe As' _cell_length_a 5.411 _cell_length_b 5.9671 _cell_length_c 3.3122 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 106.944 _exptl_crystal_density_diffrn 8.122 _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 Fe 0.00410 0.19850 0.25000 As 0.19790 0.57590 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 Fe 0.00742 0.01082 0.01278 0.00016 0.00000 0.00000 As 0.00593 0.01082 0.01000 0.00033 0.00000 0.00000