data_global _chemical_name_mineral 'Danburite' loop_ _publ_author_name 'Phillips M W' 'Gibbs G V' 'Ribbe P H' _journal_name_full 'American Mineralogist' _journal_volume 59 _journal_year 1974 _journal_page_first 79 _journal_page_last 85 _publ_section_title ; The crystal structure of danburite: A comparison with anorthite, albite, and reedmergnerite ; _database_code_amcsd 395 _chemical_formula_sum 'Ca B2 Si2 O8' _cell_length_a 8.038 _cell_length_b 8.752 _cell_length_c 7.73 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 543.794 _exptl_crystal_density_diffrn 3.003 _symmetry_space_group_name_H-M 'P n a m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,y,1/2-z' '-x,-y,1/2+z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca 0.3854 0.0765 0.25 B1 0.259 0.4192 0.4201 Si2 0.0533 0.1924 0.9442 O1 0.193 0.068 0.9968 O2 0.1263 0.365 0.9567 O3 0.3998 0.3135 0.0781 O4 0.5136 0.6636 0.25 O5 0.1838 0.4282 0.25 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 Ca 0.00589 0.00466 0.00545 -0.00036 0.0 0.0 B1 0.00393 0.00349 0.00484 0.0 0.0 0.0 Si2 0.00327 0.00272 0.00333 0.0 0.0 -0.00034 O1 0.00753 0.00504 0.00878 0.00143 -0.00157 -0.00137 O2 0.00687 0.00466 0.00666 -0.00107 -0.0022 -0.00034 O3 0.00589 0.00621 0.00575 0.00071 0.00094 0.00069 O4 0.00916 0.00893 0.00424 0.00178 0.0 0.0 O5 0.00589 0.01009 0.00424 0.00107 0.0 0.0