#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- _chemical_formula_structural 'Si P' _cell_length_a 3.66605 _cell_length_b 4.45218 _cell_length_c 8.74964 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _symmetry_space_group_name_H-M 'P m n n' _symmetry_Int_Tables_number 58 loop_ _atom_site_label _atom_site_type_symbol _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_B_iso_or_equiv _atom_site_type_symbol P1 P 1.0 0.50000 0.58846 -0.36353 Biso 1.000 SI2 Si 1.0 0.50000 0.39480 -0.12613 Biso 1.000