#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/03/2020368.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2020368 loop_ _publ_author_name 'Moqine, A.' 'Boukhari, A.' 'Holt, E.M.' _publ_section_title ; Structure of BaCuP2O7 ; _journal_name_full 'Acta Crystallographica C (39,1983-)' _journal_page_first 2294 _journal_page_last 2297 _journal_volume 47 _journal_year 1991 _chemical_formula_sum 'Ba Cu O7 P2' _chemical_name_systematic 'Ba Cu (P2 O7)' _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.83 _cell_angle_beta 95.58 _cell_angle_gamma 103 _cell_formula_units_Z 2 _cell_length_a 7.353 _cell_length_b 7.578 _cell_length_c 5.231 _cell_volume 282.462 _citation_journal_id_ASTM ACSCEE _cod_data_source_file Moqine_ACSCEE_1991_1592.cif _cod_data_source_block Ba1Cu1O7P2 _cod_original_cell_volume 282.4617 _cod_original_formula_sum 'Ba1 Cu1 O7 P2' _cod_database_code 2020368 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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_U_iso_or_equiv O5 O-2 0.2823 0.4009 -0.4394 1 0.0 Ba1 Ba+2 0.2241 0.0736 -0.2023 1 0.0 O7 O-2 0.3276 0.4117 0.0877 1 0.0 O6 O-2 0.0198 0.2527 0.2258 1 0.0 Cu1 Cu+2 -0.3582 0.401 0.1848 1 0.0 O1 O-2 0.3847 0.7901 -0.4367 1 0.0 O2 O-2 0.1567 0.9286 0.2903 1 0.0 P2 P+5 0.187 0.4029 0.2883 1 0.0 P1 P+5 0.2673 0.7849 0.3046 1 0.0 O4 O-2 0.1206 0.5921 0.2692 1 0.0 O3 O-2 0.3892 0.7956 0.0814 1 0.0