data_2p10h # phase info for CuO follows _pd_phase_name CuO _cell_length_a 4.67951 _cell_length_b 3.420647 _cell_length_c 5.125283 _cell_angle_alpha 90 _cell_angle_beta 99.8314 _cell_angle_gamma 90 _cell_volume 80.835 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M "C 1 2/c 1" loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,1/2-z 3 -x,-y,-z 4 x,-y,1/2+z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,1/2-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Cu1 Cu2+ 0.25000 0.25000 0.00000 1.000 Uiso 0.001 4 O1 O2- 0.00000 0.41840 0.25000 1.000 Uiso 0.001 4 loop_ _atom_type_symbol _atom_type_number_in_cell Cu 4 O 4 # Note that Z affects _cell_formula_sum and _weight _cell_formula_units_Z 4 _chemical_formula_sum "Cu O" _chemical_formula_weight 79.55 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#