data_global _chemical_name_mineral 'Lawsonite' loop_ _publ_author_name 'Meyer H W' 'Marion S' 'Sondergeld P' 'Carpenter M A' 'Knight K S' 'Redfern S A T' 'Dove M T' _journal_name_full 'American Mineralogist' _journal_volume 86 _journal_year 2001 _journal_page_first 566 _journal_page_last 577 _publ_section_title ; Displacive components of the low-temperature phase transitions in lawsonite T = 130 K ; _database_code_amcsd 0002635 _chemical_formula_sum 'Ca (Al1.94 Fe.06) Si2 O10 D4' _cell_length_a 5.86243 _cell_length_b 8.76981 _cell_length_c 13.1063 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 673.826 _exptl_crystal_density_diffrn 3.154 _symmetry_space_group_name_H-M 'P m c n' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-x,y,z' '1/2+x,-y,-z' '1/2+x,1/2+y,1/2-z' '1/2-x,1/2-y,1/2+z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-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 Ca -0.25000 0.08120 0.24960 1.00000 0.00590 Al 0.00000 0.00000 0.00000 0.97000 0.00100 Fe 0.00000 0.00000 0.00000 0.03000 0.00100 Ala 0.00000 0.00000 0.50000 0.97000 0.00100 Fea 0.00000 0.00000 0.50000 0.03000 0.00100 Si -0.25000 0.72980 0.13190 1.00000 0.00290 Sia -0.25000 0.72850 0.36590 1.00000 0.00290 O1 -0.25000 -0.20190 0.24870 1.00000 0.00420 O2 0.02430 0.12260 0.12070 1.00000 0.00400 O2a 0.02300 0.12300 0.38480 1.00000 0.00400 O3 -0.25000 -0.11390 0.06280 1.00000 0.00230 O3a -0.25000 -0.11360 0.43330 1.00000 0.00230 O4 -0.25000 0.39250 0.05140 1.00000 0.00290 O4a -0.25000 0.38120 0.46120 1.00000 0.00290 O5 -0.25000 0.35750 0.24820 1.00000 0.01210 Dw -0.25000 0.38410 0.17230 1.00000 0.02800 Dwa -0.25000 0.43790 0.28780 1.00000 0.05900 Dd -0.25000 0.27970 0.03130 1.00000 0.02130 Dda -0.25000 0.31890 0.40420 1.00000 0.03100