#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1000023.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_1000023 _chemical_formula_sum 'Cu3 Fe4 O24 P6' _[local]_cod_chemical_formula_sum_orig 'Cu3 Fe4 P6 O24' _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 107.160(1) _cell_angle_beta 101.011(1) _cell_angle_gamma 105.830(1) _cell_length_a 7.9296(1) _cell_length_b 9.3275(2) _cell_length_c 6.2555(1) _cell_volume 406.34(1) _pd_block_id 2002-07-08|PHASE_01|..creator_name..|..instr_name.. _pd_phase_name Cu3Fe4(PO4)6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_B_iso_or_equiv _atom_site_type_symbol M1 2 1.0 0.4480(4) 0.1169(4) 0.3864(6) Biso 0.04(8) Fe3+ M2 2 1.0 -0.1967(3) 0.2743(3) 0.2672(4) Biso 1.16(8) Cu2+ M3 2 1.0 -0.2799(4) -0.4747(4) 0.0472(5) Biso 0.28(9) Fe3+ M4 1 0.9376 0.0 0.0 0.0 Biso 2.2(1) Cu2+ P1 2 1.0 -0.4007(7) -0.1666(6) 0.0983(9) Biso 1.0(1) P P2 2 1.0 0.2309(6) 0.3706(5) 0.4022(9) Biso 0.1(1) P P3 2 1.0 0.1466(7) -0.2356(6) 0.2302(8) Biso 1.0(1) P O1 2 1.0 0.032(1) 0.245(1) 0.288(1) Biso 0.50(7) O- O2 2 1.0 -0.462(1) -0.083(1) 0.311(2) Biso 0.50(7) O- O3 2 1.0 0.276(1) 0.464(1) 0.248(2) Biso 0.50(7) O- O4 2 1.0 0.359(1) 0.278(1) 0.439(1) Biso 0.50(7) O- O5 2 1.0 0.271(1) -0.223(1) 0.465(2) Biso 0.50(7) O- O6 2 1.0 -0.453(1) -0.347(1) 0.068(1) Biso 0.50(7) O- O7 2 1.0 -0.188(1) -0.077(1) 0.133(1) Biso 0.50(7) O- O8 2 1.0 -0.475(1) 0.164(1) 0.122(2) Biso 0.50(7) O- O9 2 1.0 -0.201(1) 0.332(1) -0.013(2) Biso 0.50(7) O- O10 2 1.0 -0.248(1) -0.496(1) 0.360(2) Biso 0.50(7) O- O11 2 1.0 0.203(1) -0.053(1) 0.233(1) Biso 0.50(7) O- O12 2 1.0 -0.055(1) -0.302(1) 0.206(2) Biso 0.50(7) O-