###################################################################### data_LaCaMnO3 # phase info for La0.8Ca0.2MnO3 at 50K, FM-Pbn'm' follows _pd_phase_name "La0.8Ca0.2MnO3 at 50K, FM-Pbn'm'" _cell_length_a 5.480704 _cell_length_b 5.466561 _cell_length_c 7.726836 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 231.501 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M "P b n m" loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2-x,1/2+y,z 3 1/2+x,1/2-y,1/2+z 4 -x,-y,1/2+z 5 -x,-y,-z 6 1/2+x,1/2-y,-z 7 1/2-x,1/2+y,1/2-z 8 x,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 La La -0.0053(4) 0.02294(20) 0.25000 0.785 Uiso 0.00415(30) 4 Mn Mn3+ 0.50000 0.00000 0.00000 1.000 Uiso 0.00348(29) 4 O1 O 0.0652(3) 0.4919(3) 0.25000 1.000 Uiso 0.0059(3) 4 O2 O 0.72364(22) 0.27509(22) 0.03332(14) 1.000 Uiso 0.00579(26) 8 Ca Ca -0.0053 0.02294 0.25000 0.215 Uiso 0.00415 4 loop_ _atom_type_symbol _atom_type_number_in_cell Ca 0.862 La 3.138 Mn 4 O 12 # Note that Z affects _cell_formula_sum and _weight _cell_formula_units_Z 4 _chemical_formula_sum "Ca0.215 La0.785 Mn O3" _chemical_formula_weight 220.55