data_global _chemical_name_mineral 'Scheelite' loop_ _publ_author_name 'Hazen R M' 'Finger L W' 'Mariathasan J W E' _journal_name_full 'Journal of Physics and Chemistry of Solids' _journal_volume 46 _journal_year 1985 _journal_page_first 253 _journal_page_last 263 _publ_section_title ; High-pressure crystal chemistry of scheelite-type tungstates and molybdates Note: P = 0.0001 GPa, in air ; _database_code_amcsd 0013201 _chemical_formula_sum 'Ca W O4' _cell_length_a 5.2429 _cell_length_b 5.2429 _cell_length_c 11.3737 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 312.640 _exptl_crystal_density_diffrn 6.117 _symmetry_space_group_name_H-M 'I 41/a' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '3/4+y,1/4-x,1/4-z' '1/4+y,3/4-x,3/4-z' '3/4-y,1/4+x,1/4+z' '1/4-y,3/4+x,3/4+z' '1/2+x,y,1/2-z' '+x,1/2+y,-z' '1/2-x,-y,1/2+z' '-x,1/2-y,+z' '3/4-y,3/4+x,3/4-z' '1/4-y,1/4+x,1/4-z' '3/4+y,3/4-x,3/4+z' '1/4+y,1/4-x,1/4+z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca 0.00000 0.25000 0.62500 0.00735 W 0.00000 0.25000 0.12500 0.00557 O 0.15070 0.00860 0.21060 0.00861 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 Ca 0.00571 0.00571 0.00983 0.00000 0.00000 0.00000 W 0.00446 0.00446 0.00852 0.00000 0.00000 0.00000 O 0.00933 0.00822 0.01180 0.00167 0.00211 0.00211