# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. #This CIF accompanies "Synthesis and crystal structure of Na1-xGe3+z: A #novel zeolite-like framework phase in the Na-Ge system." The CIF consists #of the combination of 3 individual CIFs for synchrotron X-ray and neutron #diffraction. _journal_coden_Cambridge 0182 #============================================================================= # this information describes the project, paper etc. for the CIF # # Acta Cryst. Section C papers and editorial correspondence is generated # # from the information in this section # # # # (from) CIF submission form for Rietveld refinements (Acta Cryst. C) # # Version 14 December 1998 # #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name 'Prof. George S. Nolas' # Name of author for correspondence _publ_contact_author_address # Address of author for correspondence ; Department of Physics University of South Florida 4202 East Fowler Ave., PHY 114 Tampa, FL 33620 ; _publ_contact_author_email gnolas@cas.usf.edu _publ_contact_author_phone '(813) 974-2233' _publ_contact_author_fax '(813) 974-5813' loop_ _publ_author_name _publ_author_address M.Beekman ;Department of Physics University of South Florida Tampa, FL 33620 ; J.A.Kaduk ;INEOS Technologies Naperville, IL 60566 ; Q.Huang ;Materials Science and Engineering Laboratory National Institute of Standards and Technology Gaithersburg, MD 20899 ; W.Wong-Ng ;Materials Science and Engineering Laboratory National Institute of Standards and Technology Gaithersburg, MD 20899 ; Z.Yang ;Materials Science and Engineering Laboratory National Institute of Standards and Technology Gaithersburg, MD 20899 ; D.Wang ;Department of Physics University of South Florida Tampa, FL 33620 ; G.S.Nolas ;Department of Physics University of South Florida Tampa, FL 33620 ; # 3. TITLE AND AUTHOR LIST _publ_section_title ; Synthesis and crystal structure of Na~1-x~Ge~3+z~: A novel zeolite-like framework phase in the Na-Ge system' ; data_compound_1 _database_code_depnum_ccdc_archive 'CCDC 622638' _pd_block_id 2006-06-17T08:48|NAGE3|James_A._Kaduk|ID32 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2006-06-17T08:48 _audit_author_name 'James A. Kaduk' _audit_update_record ; 2006-06-17T08:48 Initial CIF as created by GSAS2CIF ; #============================================================================= # 5. OVERALL REFINEMENT & COMPUTING DETAILS _refine_special_details ; ? ; _pd_proc_ls_special_details ; ? ; # The following items are used to identify the programs used. _computing_molecular_graphics ? _computing_publication_material ? _refine_ls_weighting_scheme ? _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_number_constraints ? _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? #============================================================================== # 6. SAMPLE PREPARATION DATA # (In the unusual case where multiple samples are used in a single # Rietveld study, this information should be moved into the phase # blocks) # The following three fields describe the preparation of the material. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 0.04 _refine_ls_shift/su_mean 0.01 _computing_structure_refinement GSAS _refine_ls_number_parameters 28 _refine_ls_goodness_of_fit_all 1.47 _refine_ls_number_restraints 8 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common 'Na Ge3' _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'Na Ge3' _cell_length_a 15.05399(5) _cell_length_b 15.05399 _cell_length_c 3.968450(15) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 778.852(5) _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 6/m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 x-y,+x,+z 3 -y,x-y,+z 4 -x,-y,+z 5 y-x,-x,+z 6 +y,y-x,+z -1 -x,-y,-z -2 y-x,-x,-z -3 +y,y-x,-z -4 +x,+y,-z -5 x-y,+x,-z -6 -y,x-y,-z # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Ge Ge1 0.37332(8) 0.26958(8) 0.0 1.0 Uiso 0.0115(4) 6 Ge Ge2 0.40826(8) 0.44914(8) 0.0 1.0 Uiso 0.0106(4) 6 Ge Ge3 0.52012(9) 0.15164(9) 0.5 1.0 Uiso 0.00521(32) 6 Ge Ge4 0.48411(10) 0.30138(7) 0.5 1.0 Uiso 0.00714(31) 6 Na Na5 0.66667 0.33333 0.0 1.0 Uiso 0.02 2 Na Na6 0.2539(6) 0.0639(7) 0.5 0.617(9) Uiso 0.0884(35) 6 Ge Ge7 0.0 0.0 0.5 0.617(7) Uiso 0.0884(35) 1 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'Ge12.31 Na2.85' _chemical_formula_weight 959.05 _cell_formula_units_Z 2 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ge1 Ge2 2.4822(14) . 3_665 N Ge1 Ge4 2.4798(9) . 1_554 N Ge1 Ge4 2.4798(9) . 1_555 N Ge1 Na6 3.345(7) . 1_554 N Ge1 Na6 3.345(7) . 1_555 N Ge1 Na6 3.310(7) . 2_554 N Ge1 Na6 3.310(7) . 2_555 N Ge2 Ge1 2.4822(14) . 5_565 N Ge2 Ge2 2.3968(20) . 4_565 N Ge2 Ge3 2.4653(10) . 6_564 N Ge2 Ge3 2.4653(10) . 6_565 N Ge3 Ge2 2.4653(10) . 2_655 N Ge3 Ge2 2.4652(10) . 2_656 N Ge3 Ge4 2.5686(14) . 1_555 N Ge3 Ge4 2.4863(15) . 3_655 N Ge3 Na5 3.2018(10) . 1_555 N Ge3 Na5 3.2018(10) . 1_556 N Ge3 Na6 3.537(7) . 1_555 N Ge4 Ge1 2.4798(9) . 1_555 N Ge4 Ge1 2.4798(9) . 1_556 N Ge4 Ge3 2.5686(14) . 1_555 N Ge4 Ge3 2.4863(15) . 5_665 N Ge4 Na5 3.2248(11) . 1_555 N Ge4 Na5 3.2248(11) . 1_556 N Ge4 Na6 3.522(8) . 1_555 N Na5 Ge3 3.2018(10) . 1_554 N Na5 Ge3 3.2018(10) . 1_555 N Na5 Ge3 3.2017(10) . 3_654 N Na5 Ge3 3.2017(10) . 3_655 N Na5 Ge3 3.2018(10) . 5_664 N Na5 Ge3 3.2018(10) . 5_665 N Na5 Ge4 3.2248(11) . 1_554 N Na5 Ge4 3.2248(11) . 1_555 N Na5 Ge4 3.2248(11) . 3_654 N Na5 Ge4 3.2248(11) . 3_655 N Na5 Ge4 3.2248(11) . 5_664 N Na5 Ge4 3.2248(11) . 5_665 N Na5 Na5 3.968450(10) . 1_554 N Na5 Na5 3.968450(10) . 1_556 N Na6 Ge1 3.345(7) . 1_555 N Na6 Ge1 3.345(7) . 1_556 N Na6 Ge1 3.310(7) . 6_555 N Na6 Ge1 3.310(7) . 6_556 N Na6 Ge3 3.537(7) . 1_555 N Na6 Ge4 3.522(8) . 1_555 N Na6 Na6 3.968450(10) . 1_554 N Na6 Na6 3.968450(10) . 1_556 N Na6 Na6 3.444(7) . 2_555 N Na6 Na6 3.444(7) . 6_555 N Na6 Ge7 3.444(7) . 1_555 N Ge7 Na6 3.444(7) . 1_555 N Ge7 Na6 3.444(7) . 2_555 N Ge7 Na6 3.444(7) . 3_555 N Ge7 Na6 3.444(7) . 4_555 N Ge7 Na6 3.444(7) . 5_555 N Ge7 Na6 3.444(7) . 6_555 N loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Ge2 Ge1 Ge4 91.95(4) 3_665 . 1_554 N Ge2 Ge1 Ge4 91.95(4) 3_665 . 1_555 N Ge4 Ge1 Ge4 106.29(5) 1_554 . 1_555 N Ge1 Ge2 Ge2 104.17(7) 5_565 . 4_565 N Ge1 Ge2 Ge3 120.46(4) 5_565 . 6_564 N Ge1 Ge2 Ge3 120.46(4) 5_565 . 6_565 N Ge2 Ge2 Ge3 100.09(5) 4_565 . 6_564 N Ge2 Ge2 Ge3 100.09(5) 4_565 . 6_565 N Ge3 Ge2 Ge3 107.20(6) 6_564 . 6_565 N Ge2 Ge3 Ge2 107.20(6) 2_655 . 2_656 N Ge2 Ge3 Ge4 112.53(4) 2_655 . 1_555 N Ge2 Ge3 Ge4 100.93(5) 2_655 . 3_655 N Ge2 Ge3 Na5 87.679(23) 2_655 . 1_555 N Ge2 Ge3 Na5 163.16(4) 2_655 . 1_556 N Ge2 Ge3 Ge4 112.53(4) 2_656 . 1_555 N Ge2 Ge3 Ge4 100.93(5) 2_656 . 3_655 N Ge2 Ge3 Na5 163.16(4) 2_656 . 1_555 N Ge2 Ge3 Na5 87.679(23) 2_656 . 1_556 N Ge4 Ge3 Ge4 121.15(9) 1_555 . 3_655 N Ge4 Ge3 Na5 66.91(4) 1_555 . 1_555 N Ge4 Ge3 Na5 66.91(4) 1_555 . 1_556 N Ge4 Ge3 Na5 67.73(4) 3_655 . 1_555 N Ge4 Ge3 Na5 67.73(4) 3_655 . 1_556 N Na5 Ge3 Na5 76.593(27) 1_555 . 1_556 N Ge1 Ge4 Ge1 106.29(5) 1_555 . 1_556 N Ge1 Ge4 Ge3 104.32(4) 1_555 . 1_555 N Ge1 Ge4 Ge3 111.06(4) 1_555 . 5_665 N Ge1 Ge4 Na5 88.693(21) 1_555 . 1_555 N Ge1 Ge4 Na5 164.13(4) 1_555 . 1_556 N Ge1 Ge4 Ge3 104.32(4) 1_556 . 1_555 N Ge1 Ge4 Ge3 111.06(4) 1_556 . 5_665 N Ge1 Ge4 Na5 164.13(4) 1_556 . 1_555 N Ge1 Ge4 Na5 88.693(21) 1_556 . 1_556 N Ge3 Ge4 Ge3 118.85(9) 1_555 . 5_665 N Ge3 Ge4 Na5 65.97(4) 1_555 . 1_555 N Ge3 Ge4 Na5 65.97(4) 1_555 . 1_556 N Ge3 Ge4 Na5 66.75(4) 5_665 . 1_555 N Ge3 Ge4 Na5 66.75(4) 5_665 . 1_556 N Na5 Ge4 Na5 75.948(30) 1_555 . 1_556 N Ge3 Na5 Ge3 76.593(27) 1_554 . 1_555 N Ge3 Na5 Ge3 85.636(20) 1_554 . 3_654 N Ge3 Na5 Ge3 133.792(9) 1_554 . 3_655 N Ge3 Na5 Ge3 85.635(20) 1_554 . 5_664 N Ge3 Na5 Ge3 133.791(9) 1_554 . 5_665 N Ge3 Na5 Ge4 47.115(25) 1_554 . 1_554 N Ge3 Na5 Ge4 94.710(21) 1_554 . 1_555 N Ge3 Na5 Ge4 45.519(25) 1_554 . 3_654 N Ge3 Na5 Ge4 93.554(20) 1_554 . 3_655 N Ge3 Na5 Ge4 103.723(14) 1_554 . 5_664 N Ge3 Na5 Ge4 179.094(26) 1_554 . 5_665 N Ge3 Na5 Ge3 133.792(9) 1_555 . 3_654 N Ge3 Na5 Ge3 85.636(20) 1_555 . 3_655 N Ge3 Na5 Ge3 133.791(9) 1_555 . 5_664 N Ge3 Na5 Ge3 85.635(20) 1_555 . 5_665 N Ge3 Na5 Ge4 94.710(21) 1_555 . 1_554 N Ge3 Na5 Ge4 47.115(25) 1_555 . 1_555 N Ge3 Na5 Ge4 93.554(20) 1_555 . 3_654 N Ge3 Na5 Ge4 45.519(25) 1_555 . 3_655 N Ge3 Na5 Ge4 179.094(26) 1_555 . 5_664 N Ge3 Na5 Ge4 103.723(14) 1_555 . 5_665 N Ge3 Na5 Ge3 76.593(27) 3_654 . 3_655 N Ge3 Na5 Ge3 85.635(20) 3_654 . 5_664 N Ge3 Na5 Ge3 133.791(9) 3_654 . 5_665 N Ge3 Na5 Ge4 103.723(14) 3_654 . 1_554 N Ge3 Na5 Ge4 179.094(26) 3_654 . 1_555 N Ge3 Na5 Ge4 47.115(25) 3_654 . 3_654 N Ge3 Na5 Ge4 94.711(21) 3_654 . 3_655 N Ge3 Na5 Ge4 45.519(25) 3_654 . 5_664 N Ge3 Na5 Ge4 93.554(20) 3_654 . 5_665 N Ge3 Na5 Ge3 133.791(9) 3_655 . 5_664 N Ge3 Na5 Ge3 85.635(20) 3_655 . 5_665 N Ge3 Na5 Ge4 179.094(26) 3_655 . 1_554 N Ge3 Na5 Ge4 103.723(14) 3_655 . 1_555 N Ge3 Na5 Ge4 94.711(21) 3_655 . 3_654 N Ge3 Na5 Ge4 47.115(25) 3_655 . 3_655 N Ge3 Na5 Ge4 93.554(20) 3_655 . 5_664 N Ge3 Na5 Ge4 45.519(25) 3_655 . 5_665 N Ge3 Na5 Ge3 76.593(27) 5_664 . 5_665 N Ge3 Na5 Ge4 45.519(25) 5_664 . 1_554 N Ge3 Na5 Ge4 93.553(20) 5_664 . 1_555 N Ge3 Na5 Ge4 103.723(14) 5_664 . 3_654 N Ge3 Na5 Ge4 179.093(26) 5_664 . 3_655 N Ge3 Na5 Ge4 47.115(25) 5_664 . 5_664 N Ge3 Na5 Ge4 94.710(21) 5_664 . 5_665 N Ge3 Na5 Ge4 93.553(20) 5_665 . 1_554 N Ge3 Na5 Ge4 45.519(25) 5_665 . 1_555 N Ge3 Na5 Ge4 179.093(26) 5_665 . 3_654 N Ge3 Na5 Ge4 103.723(14) 5_665 . 3_655 N Ge3 Na5 Ge4 94.710(21) 5_665 . 5_664 N Ge3 Na5 Ge4 47.115(25) 5_665 . 5_665 N Ge4 Na5 Ge4 75.948(30) 1_554 . 1_555 N Ge4 Na5 Ge4 86.106(22) 1_554 . 3_654 N Ge4 Na5 Ge4 133.575(10) 1_554 . 3_655 N Ge4 Na5 Ge4 86.106(22) 1_554 . 5_664 N Ge4 Na5 Ge4 133.575(10) 1_554 . 5_665 N Ge4 Na5 Ge4 133.575(10) 1_555 . 3_654 N Ge4 Na5 Ge4 86.106(22) 1_555 . 3_655 N Ge4 Na5 Ge4 133.575(10) 1_555 . 5_664 N Ge4 Na5 Ge4 86.106(22) 1_555 . 5_665 N Ge4 Na5 Ge4 75.949(30) 3_654 . 3_655 N Ge4 Na5 Ge4 86.106(22) 3_654 . 5_664 N Ge4 Na5 Ge4 133.575(10) 3_654 . 5_665 N Ge4 Na5 Ge4 133.575(10) 3_655 . 5_664 N Ge4 Na5 Ge4 86.106(22) 3_655 . 5_665 N Ge4 Na5 Ge4 75.949(30) 5_664 . 5_665 N Na6 Na6 Na6 120.0 2_555 . 6_555 N #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# #===END data_NAGE3K4_publ_2 _database_code_depnum_ccdc_archive 'CCDC 622639' #Neutron diffraction at 4K _pd_block_id 2006-07-17T09:46|NAGE3K4|QHuang|Overall _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2006-07-17T09:46 _audit_author_name QHuang _audit_update_record ; 2006-07-17T09:46 Initial CIF as created by GSAS2CIF ; _refine_ls_shift/su_max 0.02 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 57 _refine_ls_goodness_of_fit_all 1.21 _refine_ls_number_restraints 0 _refine_ls_matrix_type full # pointers to the phase blocks loop_ _pd_phase_block_id 2006-07-17T09:46|NAGE3K4_phase1|QHuang|| 2006-07-17T09:46|NAGE3K4_phase2|QHuang|| # pointers to the diffraction patterns loop_ _pd_block_diffractogram_id 2006-07-17T09:46|NAGE3K4_H_01|QHuang|NCNR_BT1 # Histograms for phase 1 #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common 'Na1-xGe3, neutron,4K' _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'Na1-xGe3, neutron,4K' _cell_length_a 15.0052(4) _cell_length_b 15.0052 _cell_length_c 3.95456(13) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 771.10(4) _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 6/m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 x-y,+x,+z 3 -y,x-y,+z 4 -x,-y,+z 5 y-x,-x,+z 6 +y,y-x,+z -1 -x,-y,-z -2 y-x,-x,-z -3 +y,y-x,-z -4 +x,+y,-z -5 x-y,+x,-z -6 -y,x-y,-z # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Ge Ge1 0.36742(27) 0.26518(25) 0.0 1.0 Uiso 0.00538(35) 6 Ge Ge2 0.40578(27) 0.44786(27) 0.0 1.0 Uiso 0.00538(35) 6 Ge Ge3 0.51797(29) 0.15100(32) 0.5 1.0 Uiso 0.00538(35) 6 Ge Ge4 0.48422(32) 0.29960(30) 0.5 1.0 Uiso 0.00538(35) 6 Na Na1 0.66667 0.33333 0.0 1.0 Uani 0.01956 2 Na Na1' 0.2592(11) 0.0701(9) 0.5 1.0 Uani 0.07499 6 Ge Ge5' 0.1123(16) 0.0336(21) 0.141(4) 0.16667 Uiso 0.033(5) 12 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Na1 0.023(5) 0.0117(25) 0.0 0.023(5) 0.0 0.012(8) Na1' 0.107(13) -0.015(7) 0.0 0.010(5) 0.0 0.049(7) loop_ _atom_type_symbol _atom_type_number_in_cell Ge 26.0 Na 8.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'Ge3.25 Na' _chemical_formula_weight 258.91 _cell_formula_units_Z 8 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? # Information for phase 1 data_NAGE3RT_phase_1 _database_code_depnum_ccdc_archive 'CCDC 622640' _pd_block_id 2006-07-17T09:52|NAGE3_phase1|QHuang|| # Histograms for phase 1 loop_ _pd_block_diffractogram_id 2006-07-17T09:52|NAGE3_H_01|QHuang|NCNR_BT1 #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common 'Na1-xGe3, neutron, RT' _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'Na1-xGe3, neutron, RT' _cell_length_a 15.06406(32) _cell_length_b 15.06406 _cell_length_c 3.96727(13) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 779.662(26) _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 6/m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 x-y,+x,+z 3 -y,x-y,+z 4 -x,-y,+z 5 y-x,-x,+z 6 +y,y-x,+z -1 -x,-y,-z -2 y-x,-x,-z -3 +y,y-x,-z -4 +x,+y,-z -5 x-y,+x,-z -6 -y,x-y,-z # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Ge Ge1 0.36894(32) 0.26661(29) 0.0 1.0 Uiso 0.0108(4) 6 Ge Ge2 0.40687(34) 0.44816(31) 0.0 1.0 Uiso 0.0108(4) 6 Ge Ge3 0.51863(34) 0.1518(4) 0.5 1.0 Uiso 0.0108(4) 6 Ge Ge4 0.4842(4) 0.29957(33) 0.5 1.0 Uiso 0.0108(4) 6 Na Na1 0.66667 0.33333 0.0 1.0 Uiso 0.038(5) 2 Na Na1' 0.2596(13) 0.0682(13) 0.5 1.0 Uani 0.08534 6 Ge Ge5' 0.1083(21) 0.0287(30) 0.140(5) 0.163(4) Uiso 0.052(7) 12 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Na1' 0.103(14) 0.019(11) 0.0 0.051(10) 0.0 0.076(11) loop_ _atom_type_symbol _atom_type_number_in_cell Ge 25.959 Na 8.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'Ge3.24 Na' _chemical_formula_weight 258.53 _cell_formula_units_Z 8 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? # Information for phase 2 data_NAGE3K4_phase_2 _database_code_depnum_ccdc_archive 'CCDC 627148' _pd_block_id 2006-07-17T09:46|NAGE3K4_phase2|QHuang|| # Histograms for phase 2 loop_ _pd_block_diffractogram_id 2006-07-17T09:46|NAGE3K4_H_01|QHuang|NCNR_BT1 #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name Ge _cell_length_a 5.6455(22) _cell_length_b 5.6455 _cell_length_c 5.6455 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 179.93(21) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x+1/4,+y+1/4,-z 5 -z,+x+1/4,+y+1/4 6 +y+1/4,-z,+x+1/4 7 -z+1/4,+x+1/2,-y+3/4 8 -y+3/4,-z+1/4,+x+1/2 9 +y+1/2,-z+1/4,-x+3/4 10 -x+3/4,+y+1/2,-z+1/4 11 -z+1/4,-x+3/4,+y+1/2 12 +x+1/2,-y+3/4,-z+1/4 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y+1/4,+x+1/4,-z 17 -z,+y+1/4,+x+1/4 18 +x+1/4,-z,+y+1/4 19 -z+1/4,+y+1/2,-x+3/4 20 -x+3/4,-z+1/4,+y+1/2 21 +x+1/2,-z+1/4,-y+3/4 22 -y+3/4,+x+1/2,-z+1/4 23 -z+1/4,-y+3/4,+x+1/2 24 +y+1/2,-x+3/4,-z+1/4 -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x+3/4,-y+3/4,+z -5 +z,-x+3/4,-y+3/4 -6 -y+3/4,+z,-x+3/4 -7 +z+3/4,-x+1/2,+y+1/4 -8 +y+1/4,+z+3/4,-x+1/2 -9 -y+1/2,+z+3/4,+x+1/4 -10 +x+1/4,-y+1/2,+z+3/4 -11 +z+3/4,+x+1/4,-y+1/2 -12 -x+1/2,+y+1/4,+z+3/4 -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y+3/4,-x+3/4,+z -17 +z,-y+3/4,-x+3/4 -18 -x+3/4,+z,-y+3/4 -19 +z+3/4,-y+1/2,+x+1/4 -20 +x+1/4,+z+3/4,-y+1/2 -21 -x+1/2,+z+3/4,+y+1/4 -22 +y+1/4,-x+1/2,+z+3/4 -23 +z+3/4,+y+1/4,-x+1/2 -24 -y+1/2,+x+1/4,+z+3/4 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x+1/4,+y+3/4,-z+1/2 105 -z,+x+3/4,+y+3/4 106 +y+1/4,-z+1/2,+x+3/4 107 -z+1/4,+x,-y+1/4 108 -y+3/4,-z+3/4,+x 109 +y+1/2,-z+3/4,-x+1/4 110 -x+3/4,+y,-z+3/4 111 -z+1/4,-x+1/4,+y 112 +x+1/2,-y+1/4,-z+3/4 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y+1/4,+x+3/4,-z+1/2 117 -z,+y+3/4,+x+3/4 118 +x+1/4,-z+1/2,+y+3/4 119 -z+1/4,+y,-x+1/4 120 -x+3/4,-z+3/4,+y 121 +x+1/2,-z+3/4,-y+1/4 122 -y+3/4,+x,-z+3/4 123 -z+1/4,-y+1/4,+x 124 +y+1/2,-x+1/4,-z+3/4 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x+3/4,-y+1/4,+z+1/2 -105 +z,-x+1/4,-y+1/4 -106 -y+3/4,+z+1/2,-x+1/4 -107 +z+3/4,-x,+y+3/4 -108 +y+1/4,+z+1/4,-x -109 -y+1/2,+z+1/4,+x+3/4 -110 +x+1/4,-y,+z+1/4 -111 +z+3/4,+x+3/4,-y -112 -x+1/2,+y+3/4,+z+1/4 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y+3/4,-x+1/4,+z+1/2 -117 +z,-y+1/4,-x+1/4 -118 -x+3/4,+z+1/2,-y+1/4 -119 +z+3/4,-y,+x+3/4 -120 +x+1/4,+z+1/4,-y -121 -x+1/2,+z+1/4,+y+3/4 -122 +y+1/4,-x,+z+1/4 -123 +z+3/4,+y+3/4,-x -124 -y+1/2,+x+3/4,+z+1/4 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+3/4,+y+1/4,-z+1/2 205 -z+1/2,+x+1/4,+y+3/4 206 +y+3/4,-z,+x+3/4 207 -z+3/4,+x+1/2,-y+1/4 208 -y+1/4,-z+1/4,+x 209 +y,-z+1/4,-x+1/4 210 -x+1/4,+y+1/2,-z+3/4 211 -z+3/4,-x+3/4,+y 212 +x,-y+3/4,-z+3/4 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+3/4,+x+1/4,-z+1/2 217 -z+1/2,+y+1/4,+x+3/4 218 +x+3/4,-z,+y+3/4 219 -z+3/4,+y+1/2,-x+1/4 220 -x+1/4,-z+1/4,+y 221 +x,-z+1/4,-y+1/4 222 -y+1/4,+x+1/2,-z+3/4 223 -z+3/4,-y+3/4,+x 224 +y,-x+3/4,-z+3/4 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/4,-y+3/4,+z+1/2 -205 +z+1/2,-x+3/4,-y+1/4 -206 -y+1/4,+z,-x+1/4 -207 +z+1/4,-x+1/2,+y+3/4 -208 +y+3/4,+z+3/4,-x -209 -y,+z+3/4,+x+3/4 -210 +x+3/4,-y+1/2,+z+1/4 -211 +z+1/4,+x+1/4,-y -212 -x,+y+1/4,+z+1/4 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/4,-x+3/4,+z+1/2 -217 +z+1/2,-y+3/4,-x+1/4 -218 -x+1/4,+z,-y+1/4 -219 +z+1/4,-y+1/2,+x+3/4 -220 +x+3/4,+z+3/4,-y -221 -x,+z+3/4,+y+3/4 -222 +y+3/4,-x+1/2,+z+1/4 -223 +z+1/4,+y+1/4,-x -224 -y,+x+1/4,+z+1/4 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+3/4,+y+3/4,-z 305 -z+1/2,+x+3/4,+y+1/4 306 +y+3/4,-z+1/2,+x+1/4 307 -z+3/4,+x,-y+3/4 308 -y+1/4,-z+3/4,+x+1/2 309 +y,-z+3/4,-x+3/4 310 -x+1/4,+y,-z+1/4 311 -z+3/4,-x+1/4,+y+1/2 312 +x,-y+1/4,-z+1/4 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+3/4,+x+3/4,-z 317 -z+1/2,+y+3/4,+x+1/4 318 +x+3/4,-z+1/2,+y+1/4 319 -z+3/4,+y,-x+3/4 320 -x+1/4,-z+3/4,+y+1/2 321 +x,-z+3/4,-y+3/4 322 -y+1/4,+x,-z+1/4 323 -z+3/4,-y+1/4,+x+1/2 324 +y,-x+1/4,-z+1/4 -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/4,-y+1/4,+z -305 +z+1/2,-x+1/4,-y+3/4 -306 -y+1/4,+z+1/2,-x+3/4 -307 +z+1/4,-x,+y+1/4 -308 +y+3/4,+z+1/4,-x+1/2 -309 -y,+z+1/4,+x+1/4 -310 +x+3/4,-y,+z+3/4 -311 +z+1/4,+x+3/4,-y+1/2 -312 -x,+y+3/4,+z+3/4 -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/4,-x+1/4,+z -317 +z+1/2,-y+1/4,-x+3/4 -318 -x+1/4,+z+1/2,-y+3/4 -319 +z+1/4,-y,+x+1/4 -320 +x+3/4,+z+1/4,-y+1/2 -321 -x,+z+1/4,+y+1/4 -322 +y+3/4,-x,+z+3/4 -323 +z+1/4,+y+3/4,-x+1/2 -324 -y,+x+3/4,+z+3/4 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Ge Ge 0.0 0.0 0.0 1.0 Uiso 0.01 16 loop_ _atom_type_symbol _atom_type_number_in_cell Ge 16.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum Ge _chemical_formula_weight 72.59 _cell_formula_units_Z 16 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? # Information for phase 2 data_NAGE3RT_phase_2 _database_code_depnum_ccdc_archive 'CCDC 627149' _pd_block_id 2006-07-17T09:52|NAGE3_phase2|QHuang|| # Histograms for phase 2 loop_ _pd_block_diffractogram_id 2006-07-17T09:52|NAGE3_H_01|QHuang|NCNR_BT1 #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name Ge _cell_length_a 5.6575(20) _cell_length_b 5.6575 _cell_length_c 5.6575 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 181.08(19) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d 3 m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x+1/4,+y+1/4,-z 5 -z,+x+1/4,+y+1/4 6 +y+1/4,-z,+x+1/4 7 -z+1/4,+x+1/2,-y+3/4 8 -y+3/4,-z+1/4,+x+1/2 9 +y+1/2,-z+1/4,-x+3/4 10 -x+3/4,+y+1/2,-z+1/4 11 -z+1/4,-x+3/4,+y+1/2 12 +x+1/2,-y+3/4,-z+1/4 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y+1/4,+x+1/4,-z 17 -z,+y+1/4,+x+1/4 18 +x+1/4,-z,+y+1/4 19 -z+1/4,+y+1/2,-x+3/4 20 -x+3/4,-z+1/4,+y+1/2 21 +x+1/2,-z+1/4,-y+3/4 22 -y+3/4,+x+1/2,-z+1/4 23 -z+1/4,-y+3/4,+x+1/2 24 +y+1/2,-x+3/4,-z+1/4 -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x+3/4,-y+3/4,+z -5 +z,-x+3/4,-y+3/4 -6 -y+3/4,+z,-x+3/4 -7 +z+3/4,-x+1/2,+y+1/4 -8 +y+1/4,+z+3/4,-x+1/2 -9 -y+1/2,+z+3/4,+x+1/4 -10 +x+1/4,-y+1/2,+z+3/4 -11 +z+3/4,+x+1/4,-y+1/2 -12 -x+1/2,+y+1/4,+z+3/4 -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y+3/4,-x+3/4,+z -17 +z,-y+3/4,-x+3/4 -18 -x+3/4,+z,-y+3/4 -19 +z+3/4,-y+1/2,+x+1/4 -20 +x+1/4,+z+3/4,-y+1/2 -21 -x+1/2,+z+3/4,+y+1/4 -22 +y+1/4,-x+1/2,+z+3/4 -23 +z+3/4,+y+1/4,-x+1/2 -24 -y+1/2,+x+1/4,+z+3/4 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x+1/4,+y+3/4,-z+1/2 105 -z,+x+3/4,+y+3/4 106 +y+1/4,-z+1/2,+x+3/4 107 -z+1/4,+x,-y+1/4 108 -y+3/4,-z+3/4,+x 109 +y+1/2,-z+3/4,-x+1/4 110 -x+3/4,+y,-z+3/4 111 -z+1/4,-x+1/4,+y 112 +x+1/2,-y+1/4,-z+3/4 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y+1/4,+x+3/4,-z+1/2 117 -z,+y+3/4,+x+3/4 118 +x+1/4,-z+1/2,+y+3/4 119 -z+1/4,+y,-x+1/4 120 -x+3/4,-z+3/4,+y 121 +x+1/2,-z+3/4,-y+1/4 122 -y+3/4,+x,-z+3/4 123 -z+1/4,-y+1/4,+x 124 +y+1/2,-x+1/4,-z+3/4 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x+3/4,-y+1/4,+z+1/2 -105 +z,-x+1/4,-y+1/4 -106 -y+3/4,+z+1/2,-x+1/4 -107 +z+3/4,-x,+y+3/4 -108 +y+1/4,+z+1/4,-x -109 -y+1/2,+z+1/4,+x+3/4 -110 +x+1/4,-y,+z+1/4 -111 +z+3/4,+x+3/4,-y -112 -x+1/2,+y+3/4,+z+1/4 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y+3/4,-x+1/4,+z+1/2 -117 +z,-y+1/4,-x+1/4 -118 -x+3/4,+z+1/2,-y+1/4 -119 +z+3/4,-y,+x+3/4 -120 +x+1/4,+z+1/4,-y -121 -x+1/2,+z+1/4,+y+3/4 -122 +y+1/4,-x,+z+1/4 -123 +z+3/4,+y+3/4,-x -124 -y+1/2,+x+3/4,+z+1/4 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+3/4,+y+1/4,-z+1/2 205 -z+1/2,+x+1/4,+y+3/4 206 +y+3/4,-z,+x+3/4 207 -z+3/4,+x+1/2,-y+1/4 208 -y+1/4,-z+1/4,+x 209 +y,-z+1/4,-x+1/4 210 -x+1/4,+y+1/2,-z+3/4 211 -z+3/4,-x+3/4,+y 212 +x,-y+3/4,-z+3/4 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+3/4,+x+1/4,-z+1/2 217 -z+1/2,+y+1/4,+x+3/4 218 +x+3/4,-z,+y+3/4 219 -z+3/4,+y+1/2,-x+1/4 220 -x+1/4,-z+1/4,+y 221 +x,-z+1/4,-y+1/4 222 -y+1/4,+x+1/2,-z+3/4 223 -z+3/4,-y+3/4,+x 224 +y,-x+3/4,-z+3/4 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/4,-y+3/4,+z+1/2 -205 +z+1/2,-x+3/4,-y+1/4 -206 -y+1/4,+z,-x+1/4 -207 +z+1/4,-x+1/2,+y+3/4 -208 +y+3/4,+z+3/4,-x -209 -y,+z+3/4,+x+3/4 -210 +x+3/4,-y+1/2,+z+1/4 -211 +z+1/4,+x+1/4,-y -212 -x,+y+1/4,+z+1/4 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/4,-x+3/4,+z+1/2 -217 +z+1/2,-y+3/4,-x+1/4 -218 -x+1/4,+z,-y+1/4 -219 +z+1/4,-y+1/2,+x+3/4 -220 +x+3/4,+z+3/4,-y -221 -x,+z+3/4,+y+3/4 -222 +y+3/4,-x+1/2,+z+1/4 -223 +z+1/4,+y+1/4,-x -224 -y,+x+1/4,+z+1/4 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+3/4,+y+3/4,-z 305 -z+1/2,+x+3/4,+y+1/4 306 +y+3/4,-z+1/2,+x+1/4 307 -z+3/4,+x,-y+3/4 308 -y+1/4,-z+3/4,+x+1/2 309 +y,-z+3/4,-x+3/4 310 -x+1/4,+y,-z+1/4 311 -z+3/4,-x+1/4,+y+1/2 312 +x,-y+1/4,-z+1/4 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+3/4,+x+3/4,-z 317 -z+1/2,+y+3/4,+x+1/4 318 +x+3/4,-z+1/2,+y+1/4 319 -z+3/4,+y,-x+3/4 320 -x+1/4,-z+3/4,+y+1/2 321 +x,-z+3/4,-y+3/4 322 -y+1/4,+x,-z+1/4 323 -z+3/4,-y+1/4,+x+1/2 324 +y,-x+1/4,-z+1/4 -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/4,-y+1/4,+z -305 +z+1/2,-x+1/4,-y+3/4 -306 -y+1/4,+z+1/2,-x+3/4 -307 +z+1/4,-x,+y+1/4 -308 +y+3/4,+z+1/4,-x+1/2 -309 -y,+z+1/4,+x+1/4 -310 +x+3/4,-y,+z+3/4 -311 +z+1/4,+x+3/4,-y+1/2 -312 -x,+y+3/4,+z+3/4 -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/4,-x+1/4,+z -317 +z+1/2,-y+1/4,-x+3/4 -318 -x+1/4,+z+1/2,-y+3/4 -319 +z+1/4,-y,+x+1/4 -320 +x+3/4,+z+1/4,-y+1/2 -321 -x,+z+1/4,+y+1/4 -322 +y+3/4,-x,+z+3/4 -323 +z+1/4,+y+3/4,-x+1/2 -324 -y,+x+3/4,+z+3/4 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Ge Ge 0.0 0.0 0.0 1.0 Uiso 0.01 16 loop_ _atom_type_symbol _atom_type_number_in_cell Ge 16.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum Ge _chemical_formula_weight 72.59 _cell_formula_units_Z 16 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#