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 = 285 K ; _database_code_amcsd 0002639 _chemical_formula_sum 'Ca (Al1.94 Fe.06) Si2 O10 D4' _cell_length_a 5.85424 _cell_length_b 8.79471 _cell_length_c 13.1365 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 676.350 _exptl_crystal_density_diffrn 3.143 _symmetry_space_group_name_H-M 'C m c m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,1/2-y,1/2+z' '1/2+x,-y,1/2+z' '1/2-x,y,1/2-z' '-x,1/2+y,1/2-z' '1/2-x,y,z' '-x,1/2+y,z' 'x,1/2-y,-z' '1/2+x,-y,-z' 'x,y,1/2-z' '1/2+x,1/2+y,1/2-z' '1/2-x,1/2-y,1/2+z' '-x,-y,1/2+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 Ca -0.25000 0.08040 0.25000 1.00000 0.01100 Al 0.00000 0.25000 0.00000 0.97000 0.00500 Fe 0.00000 0.25000 0.00000 0.03000 0.00500 Si -0.25000 0.73110 0.13300 1.00000 0.00420 O1 -0.25000 -0.20280 0.25000 1.00000 0.00640 O2 0.02250 0.12830 0.11660 1.00000 0.00610 O3 -0.25000 -0.11220 0.06750 1.00000 0.00090 O4 -0.25000 0.39100 0.04800 1.00000 0.01280 O5 -0.25000 0.36060 0.25000 1.00000 0.01700 Dw -0.25000 0.41530 0.18860 1.00000 0.05900 Dd -0.25000 0.28900 0.05510 1.00000 0.07300