data_global _chemical_name_mineral 'Sapphirine' loop_ _publ_author_name 'Merlino S' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 151 _journal_year 1980 _journal_page_first 91 _journal_page_last 100 _publ_section_title ; Crystal structure of sapphirine-1Tc Note: polytype sapphirine-1Tc ; _database_code_amcsd 0010820 _chemical_compound_source 'Wilson Lake, Labrador, Canada' _chemical_formula_sum 'Al8.05 Fe1.05 Mg3.15 Si1.75 O20' _cell_length_a 9.97 _cell_length_b 10.34 _cell_length_c 8.62 _cell_angle_alpha 107.4 _cell_angle_beta 95.2 _cell_angle_gamma 123.8 _cell_volume 666.618 _exptl_crystal_density_diffrn 3.595 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,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 AlMl -0.19331 0.35014 -0.33486 0.90000 0.00355 Fe3+Ml -0.19331 0.35014 -0.33486 0.10000 0.00355 AlM2 0.28520 0.33460 -0.34992 0.90000 0.00519 Fe3+M2 0.28520 0.33460 -0.34992 0.10000 0.00519 MgM3 0.09720 0.44457 -0.44134 0.70000 0.00646 Fe3+M3 0.09720 0.44457 -0.44134 0.25000 0.00646 Fe2+M3 0.09720 0.44457 -0.44134 0.05000 0.00646 MgM4 0.59581 0.44010 -0.44468 0.85000 0.00431 Fe2+M4 0.59581 0.44010 -0.44468 0.15000 0.00431 MgM5 -0.29206 0.14171 -0.12497 0.80000 0.00279 Fe2+M5 -0.29206 0.14171 -0.12497 0.20000 0.00279 MgM6 0.17631 0.12642 -0.14167 0.80000 0.00443 Fe2+M6 0.17631 0.12642 -0.14167 0.20000 0.00443 AlM7 0.49504 0.24213 -0.24324 1.00000 0.00418 AlM8 0.50000 0.50000 0.00000 1.00000 0.00317 AlM9 0.50000 0.00000 0.50000 1.00000 0.00355 AlT1 -0.27929 0.14245 0.25324 1.00000 0.00127 SiT2 0.23096 0.14891 0.25521 0.75000 0.00190 AlT2 0.23096 0.14891 0.25521 0.25000 0.00190 SiT3 0.02972 0.25277 0.15226 0.50000 0.00279 AlT3 0.02972 0.25277 0.15226 0.50000 0.00279 AlT4 -0.46944 0.25687 0.14106 0.75000 0.00203 SiT4 -0.46944 0.25687 0.14106 0.25000 0.00203 AlT5 0.12785 -0.06752 0.44287 1.00000 0.00266 AlT6 0.13158 0.44095 -0.06630 0.75000 0.00355 SiT6 0.13158 0.44095 -0.06630 0.25000 0.00355 O1 -0.25662 0.36907 -0.12270 1.00000 0.00532 O2 0.25648 0.37529 -0.12070 1.00000 0.00532 O3 -0.15357 0.55747 -0.33311 1.00000 0.00709 O4 0.34145 0.55339 -0.32942 1.00000 0.00469 O5 0.03568 0.45427 -0.22798 1.00000 0.00836 O6 0.51372 0.43765 -0.22820 1.00000 0.00367 O7 0.14863 0.66738 -0.44563 1.00000 0.00785 O8 0.65481 0.67529 -0.43899 1.00000 0.00481 O9 0.26021 -0.12186 0.37562 1.00000 0.00456 O10 -0.25160 -0.12368 0.36635 1.00000 0.00443 O11 0.35506 0.10470 0.18403 1.00000 0.00418 O12 -0.14705 0.09620 0.17832 1.00000 0.00583 O13 -0.05874 -0.22951 0.45478 1.00000 0.00583 O14 -0.56642 -0.22561 0.43846 1.00000 0.00418 O15 0.07437 -0.01327 0.28442 1.00000 0.00608 O16 -0.45313 -0.02879 0.28135 1.00000 0.00494 O17 -0.35526 0.18028 0.09633 1.00000 0.00532 O18 0.14767 0.17971 0.10656 1.00000 0.00583 O19 -0.02686 0.28527 -0.01583 1.00000 0.00621 O20 0.45114 0.28025 -0.02978 1.00000 0.00646