data_global _chemical_name_mineral 'Callaghanite' loop_ _publ_author_name 'Brunton G D' _journal_name_full 'American Mineralogist' _journal_volume 58 _journal_year 1973 _journal_page_first 965 _journal_page_last 965 _publ_section_title ; Refinement of the callaghanite structure ; _database_code_amcsd 388 _chemical_formula_sum 'Cu2 Mg2 C O11 H10' _cell_length_a 10.006 _cell_length_b 11.752 _cell_length_c 8.2132 _cell_angle_alpha 90.0 _cell_angle_beta 107.38 _cell_angle_gamma 90.0 _cell_volume 921.701 _exptl_crystal_density_diffrn 2.694 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu 0.04844 0.1082 0.45595 Mg 0.1564 0.31527 0.32767 C 0.0 0.5395 0.25 O1 0.1165 0.486 0.2787 O2 0.0 0.6487 0.25 O-H1 0.0169 0.2648 0.0987 O-H2 0.1153 0.9511 0.4962 O-H3 0.2225 0.15247 0.4171 Wat 0.3328 0.3271 0.2481 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu 0.0079 0.00637 0.01214 -0.00085 0.0033 0.00103 Mg 0.00721 0.00798 0.0113 -0.00017 0.00201 0.00107 C 0.01063 0.0077 0.01245 0.0 0.00265 0.0 O1 0.01155 0.00938 0.02583 0.00176 0.00265 0.00019 O2 0.01524 0.00749 0.03081 0.0 0.0091 0.0 O-H1 0.00979 0.0098 0.01152 -0.00057 0.00303 -0.00154 O-H2 0.01044 0.00931 0.01712 -0.00063 0.00497 0.00079 O-H3 0.0085 0.00987 0.01276 -0.0004 0.00372 0.00065 Wat 0.01293 0.01476 0.01743 0.0021 0.00796 0.00229