data_global _chemical_name_mineral 'Wollastonite-2M' loop_ _publ_author_name 'Hesse K-F' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 168 _journal_year 1984 _journal_page_first 93 _journal_page_last 98 _publ_section_title ; Refinement of the crystal structure of wollastonite-2M (parawollastonite) ; _database_code_amcsd 0010870 _chemical_formula_sum 'Ca Si O3' _cell_length_a 15.409 _cell_length_b 7.322 _cell_length_c 7.063 _cell_angle_alpha 90 _cell_angle_beta 95.30 _cell_angle_gamma 90 _cell_volume 793.474 _exptl_crystal_density_diffrn 2.917 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,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 Ca1 0.24830 0.37540 0.97260 Ca2 0.40060 0.62360 0.73890 Ca3 0.39860 0.11790 0.73600 Si1 0.40760 0.09200 0.23110 Si2 0.40750 0.65850 0.23100 Si3 0.30150 0.37600 0.44360 O1 0.29910 0.37220 0.67060 O2 0.21410 0.37370 0.30100 O3 0.34930 0.13460 0.03540 O4 0.34790 0.61210 0.03610 O5 0.50960 0.11870 0.23690 O6 0.50880 0.61340 0.23320 O7 0.36410 0.19690 0.40600 O8 0.36400 0.55530 0.40750 O9 0.39080 0.87530 0.27530 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 Ca1 0.00680 0.00690 0.00710 -0.00010 0.00100 -0.00020 Ca2 0.00780 0.00750 0.00760 -0.00100 0.00130 -0.00120 Ca3 0.00860 0.00540 0.00730 0.00090 0.00120 0.00070 Si1 0.00580 0.00550 0.00580 0.00020 0.00030 -0.00060 Si2 0.00570 0.00650 0.00580 0.00000 -0.00010 0.00050 Si3 0.00610 0.00660 0.00460 0.00030 0.00010 0.00010 O1 0.00910 0.01010 0.00450 0.00210 0.00090 -0.00190 O2 0.00740 0.01140 0.00750 0.00310 -0.00120 -0.00310 O3 0.00820 0.01490 0.00650 0.00200 -0.00060 0.00090 O4 0.00830 0.00780 0.00650 -0.00100 -0.00090 0.00020 O5 0.00590 0.00770 0.01760 -0.00130 0.00040 0.00190 O6 0.00630 0.00440 0.01760 -0.00100 0.00010 0.00160 O7 0.01070 0.00950 0.00760 0.00290 0.00150 -0.00180 O8 0.01240 0.00970 0.00740 -0.00360 0.00030 0.00210 O9 0.01580 0.00630 0.01430 0.00020 0.00310 -0.00060