data_global _chemical_name_mineral 'Wollastonite-2M' loop_ _publ_author_name 'Trojer F J' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 127 _journal_year 1968 _journal_page_first 291 _journal_page_last 308 _publ_section_title ; The crystal structure of parawollastonite ; _database_code_amcsd 0010667 _chemical_compound_source 'Crestmore, California, USA' _chemical_formula_sum 'Ca Si O3' _cell_length_a 15.426 _cell_length_b 7.320 _cell_length_c 7.066 _cell_angle_alpha 90 _cell_angle_beta 95.404 _cell_angle_gamma 90 _cell_volume 794.335 _exptl_crystal_density_diffrn 2.914 _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 0.24820 0.37580 0.97120 Ca2 0.40110 0.62650 0.73970 Ca3 0.39870 0.12090 0.73640 Si1 0.40760 0.09070 0.23130 Si2 0.40750 0.65980 0.23130 Si3 0.30160 0.37610 0.44320 O1 0.30000 0.37470 0.66850 O2 0.21560 0.37590 0.30310 O3 0.34900 0.13970 0.03280 O4 0.34730 0.61570 0.03480 O5 0.50860 0.12260 0.23880 O6 0.50780 0.61760 0.23470 O7 0.36420 0.19620 0.40600 O8 0.36330 0.55330 0.40670 O9 0.39060 0.87550 0.27670 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 0.00932 0.00915 0.00394 -0.00006 0.00049 0.00034 Ca2 0.00980 0.00768 0.00840 -0.00023 0.00016 -0.00240 Ca3 0.01087 0.00719 0.00842 0.00194 0.00049 0.00063 Si1 0.00836 0.00206 0.00644 0.00034 -0.00071 -0.00021 Si2 0.00860 0.00413 0.00622 -0.00028 -0.00055 0.00010 Si3 0.00358 0.00999 0.00524 -0.00017 0.00033 0.00044 O1 0.00705 0.01162 0.00038 -0.00097 0.00142 0.00029 O2 0.01207 0.01146 0.00361 -0.00040 0.00389 0.00089 O3 0.01709 0.00388 0.00253 0.00137 -0.00257 -0.00138 O4 0.01505 0.01238 0.00399 0.00040 -0.00317 -0.00146 O5 0.01087 0.00909 0.01805 0.00900 0.00126 -0.00031 O6 0.00872 0.00700 0.01750 0.00467 0.00022 0.00329 O7 0.01685 0.00540 0.00143 0.00467 -0.00317 0.00026 O8 0.01362 0.00649 0.00306 -0.00342 -0.00274 0.00052 O9 0.00920 0.00584 0.00908 -0.00028 0.00520 0.00086