data_2p10h # phase info for CuCr2O4 follows _pd_phase_name CuCr2O4 _cell_length_a 7.712699 _cell_length_b 8.543299 _cell_length_c 8.536427 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 562.481 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Fddd loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,1/4+y,1/4+z 3 1/4+x,-y,1/4+z 4 3/4-x,1/4-y,1/2+z 5 -x,-y,-z 6 x,3/4-y,3/4-z 7 3/4-x,y,3/4-z 8 1/4+x,3/4+y,1/2-z 9 x,1/2+y,1/2+z 10 -x,3/4+y,3/4+z 11 1/4+x,1/2-y,3/4+z 12 3/4-x,3/4-y,z 13 -x,1/2-y,1/2-z 14 x,1/4-y,1/4-z 15 3/4-x,1/2+y,1/4-z 16 1/4+x,1/4+y,-z 17 1/2+x,y,1/2+z 18 1/2-x,1/4+y,3/4+z 19 3/4+x,-y,3/4+z 20 1/4-x,1/4-y,z 21 1/2-x,-y,1/2-z 22 1/2+x,3/4-y,1/4-z 23 1/4-x,y,1/4-z 24 3/4+x,3/4+y,-z 25 1/2+x,1/2+y,z 26 1/2-x,3/4+y,1/4+z 27 3/4+x,1/2-y,1/4+z 28 1/4-x,3/4-y,1/2+z 29 1/2-x,1/2-y,-z 30 1/2+x,1/4-y,3/4-z 31 1/4-x,1/2+y,3/4-z 32 3/4+x,1/4+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 Cu Cu 0.12500 0.12500 0.12500 1.000 Uiso 0.000 8 Cr Cr 0.50000 0.50000 0.50000 1.000 Uiso 0.000 16 O O 0.24582 0.26828 0.26736 1.000 Uiso -0.004 32 loop_ _atom_type_symbol _atom_type_number_in_cell Cr 16 Cu 8 O 32 # Note that Z affects _cell_formula_sum and _weight _cell_formula_units_Z 8 _chemical_formula_sum "Cr2 Cu O4" _chemical_formula_weight 231.53 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#