data_global _amcsd_formula_title 'Cr Cu2 O12 P3 Zr' loop_ _publ_author_name 'Boireau A' 'Soubeyroux J' 'Gravereau P' 'Olazcuaga R' 'Le Flem G' _journal_name_full 'Journal of Alloys and Compounds' _journal_volume 188 _journal_year 1992 _journal_page_first 113 _journal_page_last 116 _publ_section_title ; Structure of Cu^I^2CrZr(PO4)3 by powder neutron diffraction _cod_database_code 1008589 ; _database_code_amcsd 0016480 _chemical_formula_sum 'Cu2 (Zr Cr) P3 O12' _cell_length_a 8.7449 _cell_length_b 8.7449 _cell_length_c 21.819 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1445.024 _exptl_crystal_density_diffrn 3.828 _symmetry_space_group_name_H-M 'R -3 c' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,1/2+z' '2/3+x,1/3+x-y,5/6+z' '1/3+x,2/3+x-y,1/6+z' 'y,x,1/2-z' '2/3+y,1/3+x,5/6-z' '1/3+y,2/3+x,1/6-z' '-x+y,y,1/2+z' '2/3-x+y,1/3+y,5/6+z' '1/3-x+y,2/3+y,1/6+z' '-x,-x+y,1/2-z' '2/3-x,1/3-x+y,5/6-z' '1/3-x,2/3-x+y,1/6-z' '-y,-x,1/2+z' '2/3-y,1/3-x,5/6+z' '1/3-y,2/3-x,1/6+z' 'x-y,-y,1/2-z' '2/3+x-y,1/3-y,5/6-z' '1/3+x-y,2/3-y,1/6-z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu1 0.03900 0.15600 0.00460 0.26000 Cu2 0.65000 0.07400 0.29500 0.07330 Zr1 0.00000 0.00000 0.14130 0.50000 Cr1 0.00000 0.00000 0.14130 0.50000 P1 0.28840 0.00000 0.25000 1.00000 O1 0.18300 -0.01130 0.19310 1.00000 O2 0.19590 0.16970 0.08490 1.00000