#------------------------------------------------------------------------------ #$Date: 2021-06-28 12:20:50 +0100 (Mon, 28 Jun 2021) $ #$Revision: 266737 $ #$URL: svn://www.crystallography.net/cod/cif/3/50/01/3500118.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3500118 loop_ _publ_author_name 'Joachim Angelkort' 'Natalie Froese' 'Marcel Mix' _journal_name_full 'Personal communication to COD' _journal_year 2021 _chemical_formula_sum 'Al2 Ca2 O10.5' _chemical_formula_weight 302.1 _space_group_IT_number 167 _space_group_name_Hall '-R 3 2"c' _space_group_name_H-M_alt 'R -3 c :H' _symmetry_cell_setting trigonal _symmetry_Int_Tables_number 167 _symmetry_space_group_name_Hall '-R 3 2"c' _symmetry_space_group_name_H-M 'R -3 c :H' _audit_creation_method 'Jana2006 Version : 30/11/2020' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 5.7987 _cell_length_b 5.7987 _cell_length_c 64.7643 _cell_measurement_temperature 293 _cell_volume 1885.939 _diffrn_ambient_temperature 293 _diffrn_radiation_type X-ray _diffrn_radiation_wavelength 1.54187 _exptl_absorpt_coefficient_mu 9.618 _exptl_crystal_density_diffrn 1.596 _exptl_crystal_F_000 900 _cod_data_source_file C2AH8.cif _cod_data_source_block global _cod_original_cell_volume 1885.961 _cod_original_sg_symbol_Hall '-R 3;-2"c' _cod_original_sg_symbol_H-M 'R -3 c' _cod_database_code 3500118 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 y,x,-z+1/2 5 x-y,-y,-z+1/2 6 -x,-x+y,-z+1/2 7 -x,-y,-z 8 y,-x+y,-z 9 x-y,x,-z 10 -y,-x,z+1/2 11 -x+y,y,z+1/2 12 x,x-y,z+1/2 13 x+2/3,y+1/3,z+1/3 14 -y+2/3,x-y+1/3,z+1/3 15 -x+y+2/3,-x+1/3,z+1/3 16 y+2/3,x+1/3,-z+5/6 17 x-y+2/3,-y+1/3,-z+5/6 18 -x+2/3,-x+y+1/3,-z+5/6 19 -x+2/3,-y+1/3,-z+1/3 20 y+2/3,-x+y+1/3,-z+1/3 21 x-y+2/3,x+1/3,-z+1/3 22 -y+2/3,-x+1/3,z+5/6 23 -x+y+2/3,y+1/3,z+5/6 24 x+2/3,x-y+1/3,z+5/6 25 x+1/3,y+2/3,z+2/3 26 -y+1/3,x-y+2/3,z+2/3 27 -x+y+1/3,-x+2/3,z+2/3 28 y+1/3,x+2/3,-z+1/6 29 x-y+1/3,-y+2/3,-z+1/6 30 -x+1/3,-x+y+2/3,-z+1/6 31 -x+1/3,-y+2/3,-z+2/3 32 y+1/3,-x+y+2/3,-z+2/3 33 x-y+1/3,x+2/3,-z+2/3 34 -y+1/3,-x+2/3,z+1/6 35 -x+y+1/3,y+2/3,z+1/6 36 x+1/3,x-y+2/3,z+1/6 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ca Ca 0.666667 0.333333 0.667488 Uani 0.3669 12 1 d . . . Al1 Al 0 0 0 Uani 0.2275 6 1 d . . . O1 O 0.33613 0.086587 0.494946 Uani 0.3509 36 1 d . . . O11 O 0.026826 0.329255 0.443494 Uiso 0.4397 36 0.5 d . . . O2 O 0.666667 0.333333 0.083333 Uani 0.4389 6 0.5 d . . . Al2 Al 0.666667 0.333333 0.910598 Uani 0.8008 12 0.5 d . . . O12 O 0.666667 0.333333 0.968934 Uiso 1.0387 12 0.5 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ca Ca 0.378255 0.378255 0.344186 0.189128 0 0 Al1 Al 0.273395 0.273395 0.135859 0.136698 0 0 O1 O 0.032773 0.339908 0.520308 -0.026568 0.02777 0.312068 O2 O 0.063121 0.063121 1.190324 0.03156 0 0 Al2 Al 0.669032 0.669032 1.064303 0.334516 0 0 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al 0.2130 0.2455 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ca 0.3641 1.2855 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'