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求助CoMn2O4（PDF#77-0471 或ICSD 39197 ）的原子坐标已有1人参与
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rlafite
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#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'sm_isp_SD1502577-standardized_unitcell' _cell_length_a 5.721000 _cell_length_b 5.721000 _cell_length_c 9.266400 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _cell_volume 303.287830 _space_group_name_H-M_alt 'I 4 1/a m' _space_group_IT_number 141 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x+1/2t, -y, z+1/2t' 'x+1/2t, y, -z+1/2t' '-y+1/4t, x+3/4t, z+1/4t' 'y+3/4t, -x+1/4t, -z+3/4t' 'y+1/4t, -x+1/4t, z+3/4t' '-y+3/4t, x+3/4t, -z+1/4t' '-x+1/2t, y, -z+1/2t' 'x+1/2t, -y, z+1/2t' 'x, -y, -z' '-x, y, z' 'y+1/4t, x+3/4t, -z+1/4t' '-y+3/4t, -x+1/4t, z+3/4t' '-y+1/4t, -x+1/4t, -z+3/4t' 'y+3/4t, x+3/4t, z+1/4t' 'x+1/2t, y+1/2t, z+1/2t' '-x+1/2t, -y+1/2t, -z+1/2t' '-x, -y+1/2t, z' 'x, y+1/2t, -z' '-y+3/4t, x+1/4t, z+3/4t' 'y+1/4t, -x+3/4t, -z+1/4t' 'y+3/4t, -x+3/4t, z+1/4t' '-y+1/4t, x+1/4t, -z+3/4t' '-x, y+1/2t, -z' 'x, -y+1/2t, z' 'x+1/2t, -y+1/2t, -z+1/2t' '-x+1/2t, y+1/2t, z+1/2t' 'y+3/4t, x+1/4t, -z+3/4t' '-y+1/4t, -x+3/4t, z+1/4t' '-y+3/4t, -x+3/4t, -z+1/4t' 'y+1/4t, x+1/4t, z+3/4t' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol O1 1.0 0.000000 0.550000 0.225000 Uiso ? O Mn1 1.0 0.000000 0.000000 0.000000 Uiso ? Mn Co1 1.0 0.000000 0.250000 0.375000 Uiso ? Co #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_2 _chemical_name_common 'sm_isp_SD1502577-niggli_reduced_cell' _cell_length_a 5.721000 _cell_length_b 5.721000 _cell_length_c 6.150700 _cell_angle_alpha 117.714996 _cell_angle_beta 117.714996 _cell_angle_gamma 90.000000 _cell_volume 151.641486 _space_group_name_H-M_alt 'P 1' _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol |
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