data_global _amcsd_formula_title 'Ca3.8 Cl3.84 Cu3 Gd2.2 O8.16' loop_ _publ_author_name 'Pelloquin D' 'Sundaresan A' 'Hervieu M' 'Michel C' 'Raveau B' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 127 _journal_year 1996 _journal_page_first 315 _journal_page_last 324 _publ_section_title ; New copper oxychlorides Ca4 Ln2 Cu3 O8 Cl4, first members of the intergrowth series (Ca2 Cu O2 Cl2)m (Ln2 Ca2 Cu2 O6 Cl2)n (Ln = Gd,Sm) _cod_database_code 1001747 ; _database_code_amcsd 0013912 _chemical_formula_sum 'Ca3.8 Gd2.2 Cu3 O8.16 Cl3.84' _cell_length_a 3.8865 _cell_length_b 3.8865 _cell_length_c 41.827 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 631.792 _exptl_crystal_density_diffrn 5.023 _symmetry_space_group_name_H-M 'I 4/m m m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '-y,-x,z' '1/2-y,1/2-x,1/2+z' 'y,x,-z' '1/2+y,1/2+x,1/2-z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-y,x,z' '1/2-y,1/2+x,1/2+z' 'x,-y,z' '1/2+x,1/2-y,1/2+z' '-x,y,-z' '1/2-x,1/2+y,1/2-z' 'x,y,-z' '1/2+x,1/2+y,1/2-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' 'y,x,z' '1/2+y,1/2+x,1/2+z' '-y,-x,-z' '1/2-y,1/2-x,1/2-z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'y,-x,z' '1/2+y,1/2-x,1/2+z' '-x,y,z' '1/2-x,1/2+y,1/2+z' 'x,-y,-z' '1/2+x,1/2-y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca1 0.00000 0.00000 0.46110 0.90000 Gd1 0.00000 0.00000 0.46110 0.10000 Ca2 0.00000 0.00000 0.14280 1.00000 Gd2 0.00000 0.00000 0.22190 1.00000 Cu1 0.00000 0.00000 0.00000 1.00000 Cu2 0.00000 0.00000 0.32210 1.00000 O1 0.00000 0.50000 0.00000 1.00000 O2 0.00000 0.50000 0.31900 1.00000 O3 0.00000 0.50000 0.25000 1.00000 Cl1 0.00000 0.00000 0.06440 1.00000 Cl2 0.00000 0.00000 0.38240 0.92000 O4 0.00000 0.00000 0.38240 0.08000