data_global _chemical_name_mineral 'Sinhalite' loop_ _publ_author_name 'Hayward C L' 'Angel R J' 'Ross N L' _journal_name_full 'European Journal of Mineralogy' _journal_volume 6 _journal_year 1994 _journal_page_first 313 _journal_page_last 321 _publ_section_title ; The structural redetermination and crystal chemistry of sinhalite, MgAlBO4 ; _database_code_amcsd 0006536 _chemical_formula_sum 'Al1.05 Mg.92 Fe.015 B O4' _cell_length_a 4.3320 _cell_length_b 9.8819 _cell_length_c 5.6813 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 243.207 _exptl_crystal_density_diffrn 3.450 _symmetry_space_group_name_H-M 'P b n 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 _atom_site_occupancy _atom_site_U_iso_or_equiv AlM1 0.00000 0.00000 0.00000 1.00000 0.00507 AlM2 -0.01468 0.27606 0.25000 0.05000 0.00519 MgM2 -0.01468 0.27606 0.25000 0.92000 0.00519 FeM2 -0.01468 0.27606 0.25000 0.01500 0.00519 B 0.40850 0.08740 0.25000 1.00000 0.00545 O1 0.74100 0.08063 0.25000 1.00000 0.00557 O2 0.25660 0.44414 0.25000 1.00000 0.00519 O3 0.26470 0.14876 0.03850 1.00000 0.00557 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 AlM1 0.00561 0.00510 0.00441 -0.00059 -0.00062 -0.00003 AlM2 0.00589 0.00465 0.00507 0.00015 0.00000 0.00000 MgM2 0.00589 0.00465 0.00507 0.00015 0.00000 0.00000 FeM2 0.00589 0.00465 0.00507 0.00015 0.00000 0.00000 B 0.00551 0.00495 0.00605 -0.00043 0.00000 0.00000 O1 0.00485 0.00628 0.00540 0.00000 0.00000 0.00000 O2 0.00589 0.00450 0.00523 -0.00022 0.00000 0.00000 O3 0.00618 0.00524 0.00523 -0.00033 -0.00025 0.00071