###################################################################### # phase info for MgMn2O4 follows _pd_phase_name MgMn2O4 _cell_length_a 5.721406 _cell_length_b 5.721406 _cell_length_c 9.298237 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 304.373 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M "I 41/a m d" loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/4-y,3/4+x,1/4+z 3 1/2-x,-y,1/2+z 4 1/4+y,1/4-x,3/4+z 5 -x,y,z 6 1/4-y,3/4-x,1/4+z 7 1/2+x,-y,1/2+z 8 1/4+y,1/4+x,3/4+z 9 -x,-y,-z 10 3/4+y,1/4-x,3/4-z 11 1/2+x,y,1/2-z 12 3/4-y,3/4+x,1/4-z 13 x,-y,-z 14 3/4+y,1/4+x,3/4-z 15 1/2-x,y,1/2-z 16 3/4-y,3/4-x,1/4-z 17 1/2+x,1/2+y,1/2+z 18 3/4-y,1/4+x,3/4+z 19 -x,1/2-y,z 20 3/4+y,3/4-x,1/4+z 21 1/2-x,1/2+y,1/2+z 22 3/4-y,1/4-x,3/4+z 23 x,1/2-y,z 24 3/4+y,3/4+x,1/4+z 25 1/2-x,1/2-y,1/2-z 26 1/4+y,3/4-x,1/4-z 27 x,1/2+y,-z 28 1/4-y,1/4+x,3/4-z 29 1/2+x,1/2-y,1/2-z 30 1/4+y,3/4+x,1/4-z 31 -x,1/2+y,-z 32 1/4-y,1/4-x,3/4-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 Mg1 Mg 0.00000 0.25000 -0.12500 0.993 Uiso 0.004 4 Mn1 Mn 0.00000 0.50000 0.50000 0.996 Uiso 0.006 8 O O 0.00000 0.47596 0.25638 1.000 Uiso 0.005 16 Mg2 Mg 0.00000 0.50000 0.50000 0.004 Uiso 0.00579195 8 Mn2 Mn 0.00000 0.25000 -0.12500 0.007 Uiso 0.00395625 4 loop_ _atom_type_symbol _atom_type_number_in_cell Mg 4 Mn 8 O 16 # Note that Z affects _cell_formula_sum and _weight _cell_formula_units_Z 16 _chemical_formula_sum "Mg0.25 Mn0.5 O" _chemical_formula_weight 49.54