data_global _chemical_name_mineral 'Phase A' loop_ _publ_author_name 'Holl C M' 'Smyth J R' 'Manghnani M H' 'Amulele G M' 'Sekar M' 'Frost D J' 'Prakapenka V B' 'Shen G' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 33 _journal_year 2006 _journal_page_first 192 _journal_page_last 199 _publ_section_title ; Crystal structure and compression of an iron-bearing Phase A to 33 GPa ; _database_code_amcsd 0009025 _chemical_formula_sum 'Mg6.217 Fe.117 Si2 O14' _cell_length_a 7.8678 _cell_length_b 7.8678 _cell_length_c 9.5771 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 513.418 _exptl_crystal_density_diffrn 2.832 _symmetry_space_group_name_H-M 'P 63' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,x,1/2+z' '-y,x-y,z' '-x,-y,1/2+z' '-x+y,-x,z' 'y,-x+y,1/2+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 Mg1 0.37273 0.45537 0.38430 0.98100 0.00450 Fe1 0.37273 0.45537 0.38430 0.01900 0.00450 Mg2 0.22477 0.24370 0.11200 0.98300 0.00350 Fe2 0.22477 0.24370 0.11200 0.01700 0.00350 Mg3 0.33333 0.66667 0.10200 0.32500 0.01320 Fe3 0.33333 0.66667 0.10200 0.00900 0.01320 Si1 0.66667 0.33333 0.17300 1.00000 0.00260 Si2 0.00000 0.00000 0.40070 1.00000 0.00410 O1 0.20130 0.02760 -0.02300 1.00000 0.00470 O2 0.47610 0.09880 0.48420 1.00000 0.00570 O3 0.45410 0.29360 0.23280 1.00000 0.00630 O4 0.17030 0.43640 0.23940 1.00000 0.00590 O5 0.66667 0.33333 0.00000 1.00000 0.00360 O6 0.00000 0.00000 0.23290 1.00000 0.00570 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 Mg1 0.00280 0.00400 0.00670 0.00170 -0.00240 -0.00050 Fe1 0.00280 0.00400 0.00670 0.00170 -0.00240 -0.00050 Mg2 0.00260 0.00240 0.00480 0.00070 -0.00030 -0.00100 Fe2 0.00260 0.00240 0.00480 0.00070 -0.00030 -0.00100 Mg3 0.01290 0.01290 0.01390 0.00650 0.00000 0.00000 Fe3 0.01290 0.01290 0.01390 0.00650 0.00000 0.00000 Si1 0.00170 0.00180 0.00440 0.00090 0.00000 0.00000 Si2 0.00420 0.00420 0.00400 0.00210 0.00000 0.00000 O1 0.00460 0.00270 0.00740 0.00240 0.00140 0.00030 O2 0.00390 0.00380 0.00910 0.00160 -0.00130 0.00000 O3 0.00570 0.00770 0.00560 0.00340 0.00440 -0.00180 O4 0.00630 0.00460 0.00560 0.00190 -0.00170 0.00120 O5 0.00240 0.00240 0.00600 0.00120 0.00000 0.00000 O6 0.00480 0.00480 0.00760 0.00240 0.00000 0.00000