#------------------------------------------------------------------------------ #$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176428 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/52/74/1527444.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_1527444 loop_ _publ_author_name 'Grenier, J.C.' 'Masse, R.' _publ_section_title ; Les structures des trimetaphosphates magnesium-ammonium Mg N H4 P3 O9 et calcium-ammonium Ca N H4 P3 O9 ; _journal_name_full ; Bulletin de la Societe Francaise de Mineralogie et de Cristallographie (72,1949-100,1977) ; _journal_page_first 428 _journal_page_last 439 _journal_volume 91 _journal_year 1968 _chemical_formula_sum 'H4 Mg N O9 P3' _chemical_name_systematic 'Mg N H4 (P O3)3' _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2n 2a' _symmetry_space_group_name_H-M 'P m c n' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.22 _cell_length_b 12.04 _cell_length_c 9.33 _cell_volume 811.046 _citation_journal_id_ASTM BUFCAE _cod_data_source_file Grenier_BUFCAE_1968_1634.cif _cod_data_source_block H4Mg1N1O9P3 _cod_original_cell_volume 811.0457 _cod_original_sg_symbol_Hall '-P 2ac 2n (y,z,x)' _cod_chemical_formula_sum_orig 'H4 Mg1 N1 O9 P3' _cod_database_code 1527444 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z+1/2 -x+1/2,-y+1/2,z+1/2 x+1/2,-y,-z -x,-y,-z x,-y-1/2,z-1/2 x-1/2,y-1/2,-z-1/2 -x-1/2,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 O1 O-2 0.076 0.0315 0.311 1 0.0 O4 O-2 -0.034 0.2271 0.369 1 0.0 O5 O-2 0.25 -0.0081 0.144 1 0.0 O2 O-2 0.25 0.1895 0.211 1 0.0 P1 P+5 0.04 0.1508 0.257 1 0.0 O6 O-2 0.25 -0.133 0.414 1 0.0 O3 O-2 -0.0519 0.1359 0.119 1 0.0 N1 N-3 0.25 0.093 0.883 1 0.0 Mg1 Mg+2 0.25 0.7159 0.5 1 0.0 P2 P+5 0.25 -0.0474 0.295 1 0.0